2023-10-02T09:09:19,945 Created temporary directory: /tmp/pip-build-tracker-7ta7zoam 2023-10-02T09:09:19,946 Initialized build tracking at /tmp/pip-build-tracker-7ta7zoam 2023-10-02T09:09:19,947 Created build tracker: /tmp/pip-build-tracker-7ta7zoam 2023-10-02T09:09:19,947 Entered build tracker: /tmp/pip-build-tracker-7ta7zoam 2023-10-02T09:09:19,948 Created temporary directory: /tmp/pip-wheel-bi08_cls 2023-10-02T09:09:19,951 Created temporary directory: /tmp/pip-ephem-wheel-cache-yyf3f3q1 2023-10-02T09:09:19,974 Looking in indexes: https://pypi.org/simple, https://www.piwheels.org/simple 2023-10-02T09:09:19,977 2 location(s) to search for versions of schnetpack: 2023-10-02T09:09:19,977 * https://pypi.org/simple/schnetpack/ 2023-10-02T09:09:19,977 * https://www.piwheels.org/simple/schnetpack/ 2023-10-02T09:09:19,978 Fetching project page and analyzing links: https://pypi.org/simple/schnetpack/ 2023-10-02T09:09:19,979 Getting page https://pypi.org/simple/schnetpack/ 2023-10-02T09:09:19,980 Found index url https://pypi.org/simple/ 2023-10-02T09:09:20,195 Fetched page https://pypi.org/simple/schnetpack/ as application/vnd.pypi.simple.v1+json 2023-10-02T09:09:20,200 Found link https://files.pythonhosted.org/packages/db/8d/7160d95c7f3addfee0b510995d093d126b2bd7de50048e0a7ed70e774f3b/schnetpack-0.2.tar.gz (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.5), version: 0.2 2023-10-02T09:09:20,201 Found link https://files.pythonhosted.org/packages/df/4d/467856b38f9f1686342629ca65ade1c84b0824d7f33e436bead3b08aa38c/schnetpack-0.2.1.tar.gz (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.5), version: 0.2.1 2023-10-02T09:09:20,202 Skipping link: No binaries permitted for schnetpack: https://files.pythonhosted.org/packages/76/82/17b18e37ecc043c1c25c37c9b18f0da3bf94a6998142b08e035f9cbd794f/schnetpack-0.3-py3-none-any.whl (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,203 Found link https://files.pythonhosted.org/packages/2f/05/f85deb368a169d4aa0718205b11452e141112804e2b65588a98de9f18cc1/schnetpack-0.3.tar.gz (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6), version: 0.3 2023-10-02T09:09:20,203 Skipping link: No binaries permitted for schnetpack: https://files.pythonhosted.org/packages/23/7a/4851a2c749cb067e9b9729898b08ffdd9c099089995d1f5f3f3b62391867/schnetpack-1.0.0-py3-none-any.whl (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,204 Found link https://files.pythonhosted.org/packages/59/79/5b5cb9f2a81f2fe54931237248274594808ae7956504db26a5bd38f0705b/schnetpack-1.0.0.tar.gz (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6), version: 1.0.0 2023-10-02T09:09:20,205 Skipping link: No binaries permitted for schnetpack: https://files.pythonhosted.org/packages/e0/d8/f199d941e1d907c973e24d86830207832c748588333f9769615398c61aca/schnetpack-1.0.1-py3-none-any.whl (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,206 Found link https://files.pythonhosted.org/packages/26/4f/36b0ca06680e05dd87ef355b37fd199e41e9ba459253b07968cf1ffa4244/schnetpack-1.0.1.tar.gz (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6), version: 1.0.1 2023-10-02T09:09:20,207 Skipping link: No binaries permitted for schnetpack: https://files.pythonhosted.org/packages/52/d4/7195e37fb526329ab9eda0c97a952c18346afe27f68bb09629dfd8760eab/schnetpack-2.0.0-py3-none-any.whl (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,208 Found link https://files.pythonhosted.org/packages/71/e9/ee32383fca0991c2e3f6c48af0258c5c831368fad12be84ba726719e7307/schnetpack-2.0.0.tar.gz (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6), version: 2.0.0 2023-10-02T09:09:20,208 Skipping link: No binaries permitted for schnetpack: https://files.pythonhosted.org/packages/2b/f2/74f80adfd98a8c472bc9aebea6055702f53459ce853ab8ddf1cd81282424/schnetpack-2.0.1-py3-none-any.whl (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,209 Found link https://files.pythonhosted.org/packages/48/42/2a8d90b56317fe12f0faa0975850b259a7bb5600aa936dfe9815319cd94e/schnetpack-2.0.1.tar.gz (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6), version: 2.0.1 2023-10-02T09:09:20,210 Skipping link: No binaries permitted for schnetpack: https://files.pythonhosted.org/packages/66/51/1a3bfa2e356d4b0c85524689b2dc2342b12fcc56c08de95ccb6a9f696f6a/schnetpack-2.0.2-py3-none-any.whl (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,211 Found link https://files.pythonhosted.org/packages/ea/3f/adb428b4fd862d2d28ffa33949860dffbe9d9329d730f7cf7f8a9a502435/schnetpack-2.0.2.tar.gz (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6), version: 2.0.2 2023-10-02T09:09:20,212 Skipping link: No binaries permitted for schnetpack: https://files.pythonhosted.org/packages/4e/f6/1aca966570e1c99ccd55d74180ebd93a2d02a0c68d1d8a32761f1ca305d6/schnetpack-2.0.3-py3-none-any.whl (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,213 Found link https://files.pythonhosted.org/packages/42/b9/fae29df254f42759e4ff1458c11b9b3fe87c854ab6d3be0ebf23bb8efe82/schnetpack-2.0.3.tar.gz (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6), version: 2.0.3 2023-10-02T09:09:20,213 Skipping link: No binaries permitted for schnetpack: https://files.pythonhosted.org/packages/e3/e7/f39850d688a680aa1811baec56652e7acc7a49412ad51b80822d7cbea85f/schnetpack-2.0.4-py3-none-any.whl (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,214 Found link https://files.pythonhosted.org/packages/58/70/3fc7fd7380033009cba43dd8c36012bc6f2ab261fe3e5723eb05be8e6815/schnetpack-2.0.4.tar.gz (from https://pypi.org/simple/schnetpack/) (requires-python:>=3.6), version: 2.0.4 2023-10-02T09:09:20,215 Fetching project page and analyzing links: https://www.piwheels.org/simple/schnetpack/ 2023-10-02T09:09:20,216 Getting page https://www.piwheels.org/simple/schnetpack/ 2023-10-02T09:09:20,217 Found index url https://www.piwheels.org/simple/ 2023-10-02T09:09:20,404 Fetched page https://www.piwheels.org/simple/schnetpack/ as text/html 2023-10-02T09:09:20,408 Skipping link: No binaries permitted for schnetpack: https://www.piwheels.org/simple/schnetpack/schnetpack-2.0.3-py3-none-any.whl#sha256=dd0c0bf40a1664c94f5519955edff5d3846c43c22b8902e44c9462b8e1a70c92 (from https://www.piwheels.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,408 Skipping link: No binaries permitted for schnetpack: https://www.piwheels.org/simple/schnetpack/schnetpack-2.0.2-py3-none-any.whl#sha256=691b4944ca627c4f35f4f00282f6488ef12938ef926da473f1dee119aace301d (from https://www.piwheels.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,409 Skipping link: No binaries permitted for schnetpack: https://www.piwheels.org/simple/schnetpack/schnetpack-2.0.1-py3-none-any.whl#sha256=1aac8a167086e83bc221447098d3c85bf038b6097ec013084962e3b1b6aff20d (from https://www.piwheels.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,410 Skipping link: No binaries permitted for schnetpack: https://www.piwheels.org/simple/schnetpack/schnetpack-2.0.0-py3-none-any.whl#sha256=210f268e440b60c35b942b82001d049e5eff17885448c1185935680c813ab9a3 (from https://www.piwheels.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,410 Skipping link: No binaries permitted for schnetpack: https://www.piwheels.org/simple/schnetpack/schnetpack-1.0.1-py3-none-any.whl#sha256=14ecd6545506a92f21e8eead6782f9499b52a0b8c79227f82d1f61576a505d33 (from https://www.piwheels.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,411 Skipping link: No binaries permitted for schnetpack: https://www.piwheels.org/simple/schnetpack/schnetpack-1.0.0-py3-none-any.whl#sha256=8d89f5650d397cfa0b8bed36576c3ba74c37374650a3c9bd04a4748d651a672b (from https://www.piwheels.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,411 Skipping link: No binaries permitted for schnetpack: https://www.piwheels.org/simple/schnetpack/schnetpack-0.3-py3-none-any.whl#sha256=281405869ae6da93da652e954c995ca60723067496964a14570e1d49a7a4f938 (from https://www.piwheels.org/simple/schnetpack/) (requires-python:>=3.6) 2023-10-02T09:09:20,412 Skipping link: No binaries permitted for schnetpack: https://www.piwheels.org/simple/schnetpack/schnetpack-0.2.1-py3-none-any.whl#sha256=b906570c8549e37875a482c5d7e1b47438fd20fbc9adb271812064d3879c8a8f (from https://www.piwheels.org/simple/schnetpack/) (requires-python:>=3.5) 2023-10-02T09:09:20,413 Skipping link: No binaries permitted for schnetpack: https://www.piwheels.org/simple/schnetpack/schnetpack-0.2-py3-none-any.whl#sha256=8f9f5431fe8eec4b79a8d939309c909ca5f7ce897fd6553f90e88af5fc934635 (from https://www.piwheels.org/simple/schnetpack/) (requires-python:>=3.5) 2023-10-02T09:09:20,413 Skipping link: not a file: https://www.piwheels.org/simple/schnetpack/ 2023-10-02T09:09:20,414 Skipping link: not a file: https://pypi.org/simple/schnetpack/ 2023-10-02T09:09:20,433 Given no hashes to check 1 links for project 'schnetpack': discarding no candidates 2023-10-02T09:09:20,451 Collecting schnetpack==2.0.4 2023-10-02T09:09:20,453 Created temporary directory: /tmp/pip-unpack-chys3nfj 2023-10-02T09:09:20,672 Downloading schnetpack-2.0.4.tar.gz (166 kB) 2023-10-02T09:09:21,094 Added schnetpack==2.0.4 from https://files.pythonhosted.org/packages/58/70/3fc7fd7380033009cba43dd8c36012bc6f2ab261fe3e5723eb05be8e6815/schnetpack-2.0.4.tar.gz to build tracker '/tmp/pip-build-tracker-7ta7zoam' 2023-10-02T09:09:21,097 Running setup.py (path:/tmp/pip-wheel-bi08_cls/schnetpack_ab055f3527e747d3842f63cdb7833e7c/setup.py) egg_info for package schnetpack 2023-10-02T09:09:21,098 Created temporary directory: /tmp/pip-pip-egg-info-z0rftbdk 2023-10-02T09:09:21,098 Preparing metadata (setup.py): started 2023-10-02T09:09:21,100 Running command python setup.py egg_info 2023-10-02T09:09:22,158 running egg_info 2023-10-02T09:09:22,159 creating /tmp/pip-pip-egg-info-z0rftbdk/schnetpack.egg-info 2023-10-02T09:09:22,183 writing /tmp/pip-pip-egg-info-z0rftbdk/schnetpack.egg-info/PKG-INFO 2023-10-02T09:09:22,187 writing dependency_links to /tmp/pip-pip-egg-info-z0rftbdk/schnetpack.egg-info/dependency_links.txt 2023-10-02T09:09:22,190 writing requirements to /tmp/pip-pip-egg-info-z0rftbdk/schnetpack.egg-info/requires.txt 2023-10-02T09:09:22,191 writing top-level names to /tmp/pip-pip-egg-info-z0rftbdk/schnetpack.egg-info/top_level.txt 2023-10-02T09:09:22,192 writing manifest file '/tmp/pip-pip-egg-info-z0rftbdk/schnetpack.egg-info/SOURCES.txt' 2023-10-02T09:09:22,300 reading manifest file '/tmp/pip-pip-egg-info-z0rftbdk/schnetpack.egg-info/SOURCES.txt' 2023-10-02T09:09:22,302 reading manifest template 'MANIFEST.in' 2023-10-02T09:09:22,431 warning: no previously-included files matching '*.pyc' found anywhere in distribution 2023-10-02T09:09:22,432 warning: no previously-included files matching '__pycache__' found anywhere in distribution 2023-10-02T09:09:22,432 adding license file 'LICENSE' 2023-10-02T09:09:22,439 writing manifest file '/tmp/pip-pip-egg-info-z0rftbdk/schnetpack.egg-info/SOURCES.txt' 2023-10-02T09:09:22,549 Preparing metadata (setup.py): finished with status 'done' 2023-10-02T09:09:22,552 Source in /tmp/pip-wheel-bi08_cls/schnetpack_ab055f3527e747d3842f63cdb7833e7c has version 2.0.4, which satisfies requirement schnetpack==2.0.4 from https://files.pythonhosted.org/packages/58/70/3fc7fd7380033009cba43dd8c36012bc6f2ab261fe3e5723eb05be8e6815/schnetpack-2.0.4.tar.gz 2023-10-02T09:09:22,553 Removed schnetpack==2.0.4 from https://files.pythonhosted.org/packages/58/70/3fc7fd7380033009cba43dd8c36012bc6f2ab261fe3e5723eb05be8e6815/schnetpack-2.0.4.tar.gz from build tracker '/tmp/pip-build-tracker-7ta7zoam' 2023-10-02T09:09:22,558 Created temporary directory: /tmp/pip-unpack-fnjld68f 2023-10-02T09:09:22,559 Created temporary directory: /tmp/pip-unpack-4kulfxi8 2023-10-02T09:09:22,585 Building wheels for collected packages: schnetpack 2023-10-02T09:09:22,589 Created temporary directory: /tmp/pip-wheel-wwfk279s 2023-10-02T09:09:22,590 Building wheel for schnetpack (setup.py): started 2023-10-02T09:09:22,591 Destination directory: /tmp/pip-wheel-wwfk279s 2023-10-02T09:09:22,592 Running command python setup.py bdist_wheel 2023-10-02T09:09:23,574 running bdist_wheel 2023-10-02T09:09:23,665 running build 2023-10-02T09:09:23,665 running build_py 2023-10-02T09:09:23,691 creating build 2023-10-02T09:09:23,692 creating build/lib 2023-10-02T09:09:23,693 creating build/lib/schnetpack 2023-10-02T09:09:23,694 copying src/schnetpack/units.py -> build/lib/schnetpack 2023-10-02T09:09:23,696 copying src/schnetpack/properties.py -> build/lib/schnetpack 2023-10-02T09:09:23,698 copying src/schnetpack/cli.py -> build/lib/schnetpack 2023-10-02T09:09:23,700 copying src/schnetpack/task.py -> build/lib/schnetpack 2023-10-02T09:09:23,702 copying src/schnetpack/__init__.py -> build/lib/schnetpack 2023-10-02T09:09:23,704 creating build/lib/schnetpack/configs 2023-10-02T09:09:23,705 copying src/schnetpack/configs/__init__.py -> build/lib/schnetpack/configs 2023-10-02T09:09:23,707 creating build/lib/schnetpack/atomistic 2023-10-02T09:09:23,708 copying src/schnetpack/atomistic/distances.py -> build/lib/schnetpack/atomistic 2023-10-02T09:09:23,710 copying src/schnetpack/atomistic/nuclear_repulsion.py -> build/lib/schnetpack/atomistic 2023-10-02T09:09:23,712 copying src/schnetpack/atomistic/electrostatic.py -> build/lib/schnetpack/atomistic 2023-10-02T09:09:23,714 copying src/schnetpack/atomistic/external_fields.py -> build/lib/schnetpack/atomistic 2023-10-02T09:09:23,716 copying src/schnetpack/atomistic/atomwise.py -> build/lib/schnetpack/atomistic 2023-10-02T09:09:23,718 copying src/schnetpack/atomistic/response.py -> build/lib/schnetpack/atomistic 2023-10-02T09:09:23,720 copying src/schnetpack/atomistic/__init__.py -> build/lib/schnetpack/atomistic 2023-10-02T09:09:23,722 copying src/schnetpack/atomistic/aggregation.py -> build/lib/schnetpack/atomistic 2023-10-02T09:09:23,724 creating build/lib/schnetpack/train 2023-10-02T09:09:23,725 copying src/schnetpack/train/metrics.py -> build/lib/schnetpack/train 2023-10-02T09:09:23,727 copying src/schnetpack/train/callbacks.py -> build/lib/schnetpack/train 2023-10-02T09:09:23,729 copying src/schnetpack/train/__init__.py -> build/lib/schnetpack/train 2023-10-02T09:09:23,731 copying src/schnetpack/train/lr_scheduler.py -> build/lib/schnetpack/train 2023-10-02T09:09:23,733 creating build/lib/schnetpack/nn 2023-10-02T09:09:23,734 copying src/schnetpack/nn/utils.py -> build/lib/schnetpack/nn 2023-10-02T09:09:23,736 copying src/schnetpack/nn/base.py -> build/lib/schnetpack/nn 2023-10-02T09:09:23,737 copying src/schnetpack/nn/radial.py -> build/lib/schnetpack/nn 2023-10-02T09:09:23,739 copying src/schnetpack/nn/__init__.py -> build/lib/schnetpack/nn 2023-10-02T09:09:23,741 copying src/schnetpack/nn/blocks.py -> build/lib/schnetpack/nn 2023-10-02T09:09:23,743 copying src/schnetpack/nn/so3.py -> build/lib/schnetpack/nn 2023-10-02T09:09:23,745 copying src/schnetpack/nn/cutoff.py -> build/lib/schnetpack/nn 2023-10-02T09:09:23,747 copying src/schnetpack/nn/activations.py -> build/lib/schnetpack/nn 2023-10-02T09:09:23,749 copying src/schnetpack/nn/scatter.py -> build/lib/schnetpack/nn 2023-10-02T09:09:23,751 copying src/schnetpack/nn/equivariant.py -> build/lib/schnetpack/nn 2023-10-02T09:09:23,753 creating build/lib/schnetpack/transform 2023-10-02T09:09:23,754 copying src/schnetpack/transform/base.py -> build/lib/schnetpack/transform 2023-10-02T09:09:23,756 copying src/schnetpack/transform/neighborlist.py -> build/lib/schnetpack/transform 2023-10-02T09:09:23,758 copying src/schnetpack/transform/casting.py -> build/lib/schnetpack/transform 2023-10-02T09:09:23,760 copying src/schnetpack/transform/response.py -> build/lib/schnetpack/transform 2023-10-02T09:09:23,762 copying src/schnetpack/transform/__init__.py -> build/lib/schnetpack/transform 2023-10-02T09:09:23,764 copying src/schnetpack/transform/atomistic.py -> build/lib/schnetpack/transform 2023-10-02T09:09:23,766 creating build/lib/schnetpack/datasets 2023-10-02T09:09:23,767 copying src/schnetpack/datasets/qm9.py -> build/lib/schnetpack/datasets 2023-10-02T09:09:23,770 copying src/schnetpack/datasets/rmd17.py -> build/lib/schnetpack/datasets 2023-10-02T09:09:23,772 copying src/schnetpack/datasets/ani1.py -> build/lib/schnetpack/datasets 2023-10-02T09:09:23,774 copying src/schnetpack/datasets/md17.py -> build/lib/schnetpack/datasets 2023-10-02T09:09:23,776 copying src/schnetpack/datasets/__init__.py -> build/lib/schnetpack/datasets 2023-10-02T09:09:23,777 copying src/schnetpack/datasets/materials_project.py -> build/lib/schnetpack/datasets 2023-10-02T09:09:23,779 copying src/schnetpack/datasets/omdb.py -> build/lib/schnetpack/datasets 2023-10-02T09:09:23,781 copying src/schnetpack/datasets/md22.py -> build/lib/schnetpack/datasets 2023-10-02T09:09:23,783 copying src/schnetpack/datasets/iso17.py -> build/lib/schnetpack/datasets 2023-10-02T09:09:23,785 creating build/lib/schnetpack/representation 2023-10-02T09:09:23,786 copying src/schnetpack/representation/painn.py -> build/lib/schnetpack/representation 2023-10-02T09:09:23,788 copying src/schnetpack/representation/schnet.py -> build/lib/schnetpack/representation 2023-10-02T09:09:23,790 copying src/schnetpack/representation/so3net.py -> build/lib/schnetpack/representation 2023-10-02T09:09:23,792 copying src/schnetpack/representation/__init__.py -> build/lib/schnetpack/representation 2023-10-02T09:09:23,794 copying src/schnetpack/representation/field_schnet.py -> build/lib/schnetpack/representation 2023-10-02T09:09:23,796 creating build/lib/schnetpack/utils 2023-10-02T09:09:23,797 copying src/schnetpack/utils/__init__.py -> build/lib/schnetpack/utils 2023-10-02T09:09:23,799 copying src/schnetpack/utils/script.py -> build/lib/schnetpack/utils 2023-10-02T09:09:23,801 creating build/lib/schnetpack/model 2023-10-02T09:09:23,802 copying src/schnetpack/model/base.py -> build/lib/schnetpack/model 2023-10-02T09:09:23,804 copying src/schnetpack/model/__init__.py -> build/lib/schnetpack/model 2023-10-02T09:09:23,806 creating build/lib/schnetpack/data 2023-10-02T09:09:23,807 copying src/schnetpack/data/stats.py -> build/lib/schnetpack/data 2023-10-02T09:09:23,809 copying src/schnetpack/data/atoms.py -> build/lib/schnetpack/data 2023-10-02T09:09:23,811 copying src/schnetpack/data/splitting.py -> build/lib/schnetpack/data 2023-10-02T09:09:23,813 copying src/schnetpack/data/__init__.py -> build/lib/schnetpack/data 2023-10-02T09:09:23,815 copying src/schnetpack/data/loader.py -> build/lib/schnetpack/data 2023-10-02T09:09:23,816 copying src/schnetpack/data/datamodule.py -> build/lib/schnetpack/data 2023-10-02T09:09:23,819 creating build/lib/schnetpack/interfaces 2023-10-02T09:09:23,820 copying src/schnetpack/interfaces/batchwise_optimization.py -> build/lib/schnetpack/interfaces 2023-10-02T09:09:23,822 copying src/schnetpack/interfaces/__init__.py -> build/lib/schnetpack/interfaces 2023-10-02T09:09:23,824 copying src/schnetpack/interfaces/ase_interface.py -> build/lib/schnetpack/interfaces 2023-10-02T09:09:23,827 creating build/lib/schnetpack/md 2023-10-02T09:09:23,828 copying src/schnetpack/md/simulator.py -> build/lib/schnetpack/md 2023-10-02T09:09:23,830 copying src/schnetpack/md/cli.py -> build/lib/schnetpack/md 2023-10-02T09:09:23,832 copying src/schnetpack/md/integrators.py -> build/lib/schnetpack/md 2023-10-02T09:09:23,834 copying src/schnetpack/md/neighborlist_md.py -> build/lib/schnetpack/md 2023-10-02T09:09:23,836 copying src/schnetpack/md/__init__.py -> build/lib/schnetpack/md 2023-10-02T09:09:23,838 copying src/schnetpack/md/system.py -> build/lib/schnetpack/md 2023-10-02T09:09:23,841 copying src/schnetpack/md/initial_conditions.py -> build/lib/schnetpack/md 2023-10-02T09:09:23,843 creating build/lib/schnetpack/nn/ops 2023-10-02T09:09:23,844 copying src/schnetpack/nn/ops/math.py -> build/lib/schnetpack/nn/ops 2023-10-02T09:09:23,846 copying src/schnetpack/nn/ops/__init__.py -> build/lib/schnetpack/nn/ops 2023-10-02T09:09:23,847 copying src/schnetpack/nn/ops/so3.py -> build/lib/schnetpack/nn/ops 2023-10-02T09:09:23,850 creating build/lib/schnetpack/md/calculators 2023-10-02T09:09:23,850 copying src/schnetpack/md/calculators/base_calculator.py -> build/lib/schnetpack/md/calculators 2023-10-02T09:09:23,853 copying src/schnetpack/md/calculators/__init__.py -> build/lib/schnetpack/md/calculators 2023-10-02T09:09:23,854 copying src/schnetpack/md/calculators/lj_calculator.py -> build/lib/schnetpack/md/calculators 2023-10-02T09:09:23,856 copying src/schnetpack/md/calculators/orca_calculator.py -> build/lib/schnetpack/md/calculators 2023-10-02T09:09:23,858 copying src/schnetpack/md/calculators/ensemble_calculator.py -> build/lib/schnetpack/md/calculators 2023-10-02T09:09:23,859 copying src/schnetpack/md/calculators/schnetpack_calculator.py -> build/lib/schnetpack/md/calculators 2023-10-02T09:09:23,862 creating build/lib/schnetpack/md/parsers 2023-10-02T09:09:23,863 copying src/schnetpack/md/parsers/orca_parser.py -> build/lib/schnetpack/md/parsers 2023-10-02T09:09:23,865 copying src/schnetpack/md/parsers/__init__.py -> build/lib/schnetpack/md/parsers 2023-10-02T09:09:23,867 creating build/lib/schnetpack/md/utils 2023-10-02T09:09:23,868 copying src/schnetpack/md/utils/thermostat_utils.py -> build/lib/schnetpack/md/utils 2023-10-02T09:09:23,870 copying src/schnetpack/md/utils/md_config.py -> build/lib/schnetpack/md/utils 2023-10-02T09:09:23,872 copying src/schnetpack/md/utils/normal_model_transformation.py -> build/lib/schnetpack/md/utils 2023-10-02T09:09:23,874 copying src/schnetpack/md/utils/__init__.py -> build/lib/schnetpack/md/utils 2023-10-02T09:09:23,876 creating build/lib/schnetpack/md/simulation_hooks 2023-10-02T09:09:23,877 copying src/schnetpack/md/simulation_hooks/barostats.py -> build/lib/schnetpack/md/simulation_hooks 2023-10-02T09:09:23,880 copying src/schnetpack/md/simulation_hooks/thermostats_rpmd.py -> build/lib/schnetpack/md/simulation_hooks 2023-10-02T09:09:23,882 copying src/schnetpack/md/simulation_hooks/thermostats.py -> build/lib/schnetpack/md/simulation_hooks 2023-10-02T09:09:23,885 copying src/schnetpack/md/simulation_hooks/barostats_rpmd.py -> build/lib/schnetpack/md/simulation_hooks 2023-10-02T09:09:23,887 copying src/schnetpack/md/simulation_hooks/__init__.py -> build/lib/schnetpack/md/simulation_hooks 2023-10-02T09:09:23,888 copying src/schnetpack/md/simulation_hooks/callback_hooks.py -> build/lib/schnetpack/md/simulation_hooks 2023-10-02T09:09:23,891 copying src/schnetpack/md/simulation_hooks/basic_hooks.py -> build/lib/schnetpack/md/simulation_hooks 2023-10-02T09:09:23,893 creating build/lib/schnetpack/md/data 2023-10-02T09:09:23,894 copying src/schnetpack/md/data/spectra.py -> build/lib/schnetpack/md/data 2023-10-02T09:09:23,896 copying src/schnetpack/md/data/hdf5_data.py -> build/lib/schnetpack/md/data 2023-10-02T09:09:23,898 copying src/schnetpack/md/data/__init__.py -> build/lib/schnetpack/md/data 2023-10-02T09:09:23,901 creating build/lib/schnetpack/md/md_configs 2023-10-02T09:09:23,904 copying src/schnetpack/md/md_configs/__init__.py -> build/lib/schnetpack/md/md_configs 2023-10-02T09:09:23,906 running egg_info 2023-10-02T09:09:23,962 writing src/schnetpack.egg-info/PKG-INFO 2023-10-02T09:09:23,966 writing dependency_links to src/schnetpack.egg-info/dependency_links.txt 2023-10-02T09:09:23,969 writing requirements to src/schnetpack.egg-info/requires.txt 2023-10-02T09:09:23,970 writing top-level names to src/schnetpack.egg-info/top_level.txt 2023-10-02T09:09:24,007 reading manifest file 'src/schnetpack.egg-info/SOURCES.txt' 2023-10-02T09:09:24,013 reading manifest template 'MANIFEST.in' 2023-10-02T09:09:24,139 warning: no previously-included files matching '*.pyc' found anywhere in distribution 2023-10-02T09:09:24,140 warning: no previously-included files matching '__pycache__' found anywhere in distribution 2023-10-02T09:09:24,141 adding license file 'LICENSE' 2023-10-02T09:09:24,150 writing manifest file 'src/schnetpack.egg-info/SOURCES.txt' 2023-10-02T09:09:24,153 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.callbacks' is absent from the `packages` configuration. 2023-10-02T09:09:24,154 !! 2023-10-02T09:09:24,154 ******************************************************************************** 2023-10-02T09:09:24,155 ############################ 2023-10-02T09:09:24,155 # Package would be ignored # 2023-10-02T09:09:24,156 ############################ 2023-10-02T09:09:24,156 Python recognizes 'schnetpack.configs.callbacks' as an importable package[^1], 2023-10-02T09:09:24,157 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,157 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,158 package, please make sure that 'schnetpack.configs.callbacks' is explicitly added 2023-10-02T09:09:24,158 to the `packages` configuration field. 2023-10-02T09:09:24,159 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,160 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,160 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,161 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,162 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,164 If you don't want 'schnetpack.configs.callbacks' to be distributed and are 2023-10-02T09:09:24,164 already explicitly excluding 'schnetpack.configs.callbacks' via 2023-10-02T09:09:24,165 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,165 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,166 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,167 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,168 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,169 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,170 even if it does not contain any `.py` files. 2023-10-02T09:09:24,170 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,171 directory, all directories are treated like packages. 2023-10-02T09:09:24,172 ******************************************************************************** 2023-10-02T09:09:24,173 !! 2023-10-02T09:09:24,173 check.warn(importable) 2023-10-02T09:09:24,174 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.data' is absent from the `packages` configuration. 2023-10-02T09:09:24,174 !! 2023-10-02T09:09:24,175 ******************************************************************************** 2023-10-02T09:09:24,176 ############################ 2023-10-02T09:09:24,176 # Package would be ignored # 2023-10-02T09:09:24,177 ############################ 2023-10-02T09:09:24,177 Python recognizes 'schnetpack.configs.data' as an importable package[^1], 2023-10-02T09:09:24,178 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,179 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,179 package, please make sure that 'schnetpack.configs.data' is explicitly added 2023-10-02T09:09:24,180 to the `packages` configuration field. 2023-10-02T09:09:24,181 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,181 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,182 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,183 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,184 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,184 If you don't want 'schnetpack.configs.data' to be distributed and are 2023-10-02T09:09:24,185 already explicitly excluding 'schnetpack.configs.data' via 2023-10-02T09:09:24,185 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,185 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,186 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,186 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,187 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,188 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,188 even if it does not contain any `.py` files. 2023-10-02T09:09:24,189 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,189 directory, all directories are treated like packages. 2023-10-02T09:09:24,190 ******************************************************************************** 2023-10-02T09:09:24,190 !! 2023-10-02T09:09:24,191 check.warn(importable) 2023-10-02T09:09:24,191 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.experiment' is absent from the `packages` configuration. 2023-10-02T09:09:24,191 !! 2023-10-02T09:09:24,193 ******************************************************************************** 2023-10-02T09:09:24,193 ############################ 2023-10-02T09:09:24,194 # Package would be ignored # 2023-10-02T09:09:24,194 ############################ 2023-10-02T09:09:24,195 Python recognizes 'schnetpack.configs.experiment' as an importable package[^1], 2023-10-02T09:09:24,195 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,196 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,197 package, please make sure that 'schnetpack.configs.experiment' is explicitly added 2023-10-02T09:09:24,197 to the `packages` configuration field. 2023-10-02T09:09:24,199 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,199 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,199 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,200 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,201 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,202 If you don't want 'schnetpack.configs.experiment' to be distributed and are 2023-10-02T09:09:24,203 already explicitly excluding 'schnetpack.configs.experiment' via 2023-10-02T09:09:24,203 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,204 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,204 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,205 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,206 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,208 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,208 even if it does not contain any `.py` files. 2023-10-02T09:09:24,209 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,209 directory, all directories are treated like packages. 2023-10-02T09:09:24,210 ******************************************************************************** 2023-10-02T09:09:24,210 !! 2023-10-02T09:09:24,211 check.warn(importable) 2023-10-02T09:09:24,211 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.globals' is absent from the `packages` configuration. 2023-10-02T09:09:24,211 !! 2023-10-02T09:09:24,212 ******************************************************************************** 2023-10-02T09:09:24,212 ############################ 2023-10-02T09:09:24,213 # Package would be ignored # 2023-10-02T09:09:24,213 ############################ 2023-10-02T09:09:24,213 Python recognizes 'schnetpack.configs.globals' as an importable package[^1], 2023-10-02T09:09:24,214 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,214 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,215 package, please make sure that 'schnetpack.configs.globals' is explicitly added 2023-10-02T09:09:24,215 to the `packages` configuration field. 2023-10-02T09:09:24,216 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,216 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,217 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,217 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,219 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,220 If you don't want 'schnetpack.configs.globals' to be distributed and are 2023-10-02T09:09:24,220 already explicitly excluding 'schnetpack.configs.globals' via 2023-10-02T09:09:24,221 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,221 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,222 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,223 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,224 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,226 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,226 even if it does not contain any `.py` files. 2023-10-02T09:09:24,227 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,227 directory, all directories are treated like packages. 2023-10-02T09:09:24,228 ******************************************************************************** 2023-10-02T09:09:24,228 !! 2023-10-02T09:09:24,229 check.warn(importable) 2023-10-02T09:09:24,229 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.logger' is absent from the `packages` configuration. 2023-10-02T09:09:24,230 !! 2023-10-02T09:09:24,231 ******************************************************************************** 2023-10-02T09:09:24,231 ############################ 2023-10-02T09:09:24,232 # Package would be ignored # 2023-10-02T09:09:24,233 ############################ 2023-10-02T09:09:24,233 Python recognizes 'schnetpack.configs.logger' as an importable package[^1], 2023-10-02T09:09:24,234 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,235 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,235 package, please make sure that 'schnetpack.configs.logger' is explicitly added 2023-10-02T09:09:24,236 to the `packages` configuration field. 2023-10-02T09:09:24,236 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,237 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,237 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,238 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,238 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,239 If you don't want 'schnetpack.configs.logger' to be distributed and are 2023-10-02T09:09:24,239 already explicitly excluding 'schnetpack.configs.logger' via 2023-10-02T09:09:24,239 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,240 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,240 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,241 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,242 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,243 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,243 even if it does not contain any `.py` files. 2023-10-02T09:09:24,244 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,244 directory, all directories are treated like packages. 2023-10-02T09:09:24,245 ******************************************************************************** 2023-10-02T09:09:24,246 !! 2023-10-02T09:09:24,247 check.warn(importable) 2023-10-02T09:09:24,247 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.model' is absent from the `packages` configuration. 2023-10-02T09:09:24,248 !! 2023-10-02T09:09:24,249 ******************************************************************************** 2023-10-02T09:09:24,250 ############################ 2023-10-02T09:09:24,250 # Package would be ignored # 2023-10-02T09:09:24,251 ############################ 2023-10-02T09:09:24,251 Python recognizes 'schnetpack.configs.model' as an importable package[^1], 2023-10-02T09:09:24,252 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,253 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,253 package, please make sure that 'schnetpack.configs.model' is explicitly added 2023-10-02T09:09:24,254 to the `packages` configuration field. 2023-10-02T09:09:24,255 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,255 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,256 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,257 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,258 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,259 If you don't want 'schnetpack.configs.model' to be distributed and are 2023-10-02T09:09:24,260 already explicitly excluding 'schnetpack.configs.model' via 2023-10-02T09:09:24,260 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,261 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,261 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,263 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,263 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,265 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,265 even if it does not contain any `.py` files. 2023-10-02T09:09:24,266 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,266 directory, all directories are treated like packages. 2023-10-02T09:09:24,266 ******************************************************************************** 2023-10-02T09:09:24,267 !! 2023-10-02T09:09:24,268 check.warn(importable) 2023-10-02T09:09:24,268 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.model.representation' is absent from the `packages` configuration. 2023-10-02T09:09:24,268 !! 2023-10-02T09:09:24,269 ******************************************************************************** 2023-10-02T09:09:24,270 ############################ 2023-10-02T09:09:24,270 # Package would be ignored # 2023-10-02T09:09:24,271 ############################ 2023-10-02T09:09:24,271 Python recognizes 'schnetpack.configs.model.representation' as an importable package[^1], 2023-10-02T09:09:24,272 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,273 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,273 package, please make sure that 'schnetpack.configs.model.representation' is explicitly added 2023-10-02T09:09:24,274 to the `packages` configuration field. 2023-10-02T09:09:24,274 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,275 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,275 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,276 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,277 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,278 If you don't want 'schnetpack.configs.model.representation' to be distributed and are 2023-10-02T09:09:24,279 already explicitly excluding 'schnetpack.configs.model.representation' via 2023-10-02T09:09:24,279 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,280 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,280 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,281 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,282 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,284 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,284 even if it does not contain any `.py` files. 2023-10-02T09:09:24,285 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,285 directory, all directories are treated like packages. 2023-10-02T09:09:24,286 ******************************************************************************** 2023-10-02T09:09:24,287 !! 2023-10-02T09:09:24,288 check.warn(importable) 2023-10-02T09:09:24,288 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.model.representation.radial_basis' is absent from the `packages` configuration. 2023-10-02T09:09:24,289 !! 2023-10-02T09:09:24,290 ******************************************************************************** 2023-10-02T09:09:24,290 ############################ 2023-10-02T09:09:24,291 # Package would be ignored # 2023-10-02T09:09:24,291 ############################ 2023-10-02T09:09:24,292 Python recognizes 'schnetpack.configs.model.representation.radial_basis' as an importable package[^1], 2023-10-02T09:09:24,292 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,293 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,293 package, please make sure that 'schnetpack.configs.model.representation.radial_basis' is explicitly added 2023-10-02T09:09:24,294 to the `packages` configuration field. 2023-10-02T09:09:24,295 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,295 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,296 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,297 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,298 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,299 If you don't want 'schnetpack.configs.model.representation.radial_basis' to be distributed and are 2023-10-02T09:09:24,299 already explicitly excluding 'schnetpack.configs.model.representation.radial_basis' via 2023-10-02T09:09:24,300 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,300 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,301 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,302 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,303 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,304 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,304 even if it does not contain any `.py` files. 2023-10-02T09:09:24,305 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,305 directory, all directories are treated like packages. 2023-10-02T09:09:24,306 ******************************************************************************** 2023-10-02T09:09:24,307 !! 2023-10-02T09:09:24,307 check.warn(importable) 2023-10-02T09:09:24,308 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.run' is absent from the `packages` configuration. 2023-10-02T09:09:24,308 !! 2023-10-02T09:09:24,309 ******************************************************************************** 2023-10-02T09:09:24,310 ############################ 2023-10-02T09:09:24,310 # Package would be ignored # 2023-10-02T09:09:24,311 ############################ 2023-10-02T09:09:24,311 Python recognizes 'schnetpack.configs.run' as an importable package[^1], 2023-10-02T09:09:24,312 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,313 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,313 package, please make sure that 'schnetpack.configs.run' is explicitly added 2023-10-02T09:09:24,314 to the `packages` configuration field. 2023-10-02T09:09:24,315 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,315 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,316 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,317 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,318 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,319 If you don't want 'schnetpack.configs.run' to be distributed and are 2023-10-02T09:09:24,320 already explicitly excluding 'schnetpack.configs.run' via 2023-10-02T09:09:24,320 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,320 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,321 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,322 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,323 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,324 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,324 even if it does not contain any `.py` files. 2023-10-02T09:09:24,325 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,325 directory, all directories are treated like packages. 2023-10-02T09:09:24,326 ******************************************************************************** 2023-10-02T09:09:24,327 !! 2023-10-02T09:09:24,327 check.warn(importable) 2023-10-02T09:09:24,328 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.task' is absent from the `packages` configuration. 2023-10-02T09:09:24,328 !! 2023-10-02T09:09:24,329 ******************************************************************************** 2023-10-02T09:09:24,330 ############################ 2023-10-02T09:09:24,330 # Package would be ignored # 2023-10-02T09:09:24,331 ############################ 2023-10-02T09:09:24,331 Python recognizes 'schnetpack.configs.task' as an importable package[^1], 2023-10-02T09:09:24,332 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,333 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,333 package, please make sure that 'schnetpack.configs.task' is explicitly added 2023-10-02T09:09:24,334 to the `packages` configuration field. 2023-10-02T09:09:24,335 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,335 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,336 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,337 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,338 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,339 If you don't want 'schnetpack.configs.task' to be distributed and are 2023-10-02T09:09:24,339 already explicitly excluding 'schnetpack.configs.task' via 2023-10-02T09:09:24,340 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,340 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,341 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,342 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,343 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,344 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,345 even if it does not contain any `.py` files. 2023-10-02T09:09:24,346 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,346 directory, all directories are treated like packages. 2023-10-02T09:09:24,347 ******************************************************************************** 2023-10-02T09:09:24,348 !! 2023-10-02T09:09:24,348 check.warn(importable) 2023-10-02T09:09:24,349 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.task.optimizer' is absent from the `packages` configuration. 2023-10-02T09:09:24,349 !! 2023-10-02T09:09:24,350 ******************************************************************************** 2023-10-02T09:09:24,350 ############################ 2023-10-02T09:09:24,351 # Package would be ignored # 2023-10-02T09:09:24,351 ############################ 2023-10-02T09:09:24,352 Python recognizes 'schnetpack.configs.task.optimizer' as an importable package[^1], 2023-10-02T09:09:24,352 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,353 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,353 package, please make sure that 'schnetpack.configs.task.optimizer' is explicitly added 2023-10-02T09:09:24,354 to the `packages` configuration field. 2023-10-02T09:09:24,355 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,355 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,356 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,357 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,357 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,358 If you don't want 'schnetpack.configs.task.optimizer' to be distributed and are 2023-10-02T09:09:24,359 already explicitly excluding 'schnetpack.configs.task.optimizer' via 2023-10-02T09:09:24,359 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,360 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,360 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,361 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,362 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,364 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,364 even if it does not contain any `.py` files. 2023-10-02T09:09:24,365 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,365 directory, all directories are treated like packages. 2023-10-02T09:09:24,366 ******************************************************************************** 2023-10-02T09:09:24,367 !! 2023-10-02T09:09:24,367 check.warn(importable) 2023-10-02T09:09:24,368 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.task.scheduler' is absent from the `packages` configuration. 2023-10-02T09:09:24,368 !! 2023-10-02T09:09:24,369 ******************************************************************************** 2023-10-02T09:09:24,370 ############################ 2023-10-02T09:09:24,370 # Package would be ignored # 2023-10-02T09:09:24,371 ############################ 2023-10-02T09:09:24,371 Python recognizes 'schnetpack.configs.task.scheduler' as an importable package[^1], 2023-10-02T09:09:24,372 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,373 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,373 package, please make sure that 'schnetpack.configs.task.scheduler' is explicitly added 2023-10-02T09:09:24,374 to the `packages` configuration field. 2023-10-02T09:09:24,375 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,375 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,376 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,377 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,378 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,378 If you don't want 'schnetpack.configs.task.scheduler' to be distributed and are 2023-10-02T09:09:24,379 already explicitly excluding 'schnetpack.configs.task.scheduler' via 2023-10-02T09:09:24,379 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,380 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,380 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,381 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,382 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,383 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,384 even if it does not contain any `.py` files. 2023-10-02T09:09:24,384 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,385 directory, all directories are treated like packages. 2023-10-02T09:09:24,385 ******************************************************************************** 2023-10-02T09:09:24,386 !! 2023-10-02T09:09:24,387 check.warn(importable) 2023-10-02T09:09:24,387 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.configs.trainer' is absent from the `packages` configuration. 2023-10-02T09:09:24,388 !! 2023-10-02T09:09:24,388 ******************************************************************************** 2023-10-02T09:09:24,389 ############################ 2023-10-02T09:09:24,390 # Package would be ignored # 2023-10-02T09:09:24,390 ############################ 2023-10-02T09:09:24,390 Python recognizes 'schnetpack.configs.trainer' as an importable package[^1], 2023-10-02T09:09:24,391 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,392 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,392 package, please make sure that 'schnetpack.configs.trainer' is explicitly added 2023-10-02T09:09:24,393 to the `packages` configuration field. 2023-10-02T09:09:24,394 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,395 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,395 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,396 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,397 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,398 If you don't want 'schnetpack.configs.trainer' to be distributed and are 2023-10-02T09:09:24,399 already explicitly excluding 'schnetpack.configs.trainer' via 2023-10-02T09:09:24,399 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,400 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,400 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,402 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,403 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,404 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,405 even if it does not contain any `.py` files. 2023-10-02T09:09:24,405 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,406 directory, all directories are treated like packages. 2023-10-02T09:09:24,406 ******************************************************************************** 2023-10-02T09:09:24,407 !! 2023-10-02T09:09:24,407 check.warn(importable) 2023-10-02T09:09:24,408 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.md.md_configs.calculator' is absent from the `packages` configuration. 2023-10-02T09:09:24,408 !! 2023-10-02T09:09:24,409 ******************************************************************************** 2023-10-02T09:09:24,409 ############################ 2023-10-02T09:09:24,410 # Package would be ignored # 2023-10-02T09:09:24,410 ############################ 2023-10-02T09:09:24,411 Python recognizes 'schnetpack.md.md_configs.calculator' as an importable package[^1], 2023-10-02T09:09:24,411 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,412 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,413 package, please make sure that 'schnetpack.md.md_configs.calculator' is explicitly added 2023-10-02T09:09:24,413 to the `packages` configuration field. 2023-10-02T09:09:24,414 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,414 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,415 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,416 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,417 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,418 If you don't want 'schnetpack.md.md_configs.calculator' to be distributed and are 2023-10-02T09:09:24,418 already explicitly excluding 'schnetpack.md.md_configs.calculator' via 2023-10-02T09:09:24,419 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,419 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,420 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,421 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,422 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,423 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,424 even if it does not contain any `.py` files. 2023-10-02T09:09:24,424 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,425 directory, all directories are treated like packages. 2023-10-02T09:09:24,425 ******************************************************************************** 2023-10-02T09:09:24,426 !! 2023-10-02T09:09:24,427 check.warn(importable) 2023-10-02T09:09:24,427 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.md.md_configs.calculator.neighbor_list' is absent from the `packages` configuration. 2023-10-02T09:09:24,428 !! 2023-10-02T09:09:24,429 ******************************************************************************** 2023-10-02T09:09:24,429 ############################ 2023-10-02T09:09:24,430 # Package would be ignored # 2023-10-02T09:09:24,431 ############################ 2023-10-02T09:09:24,431 Python recognizes 'schnetpack.md.md_configs.calculator.neighbor_list' as an importable package[^1], 2023-10-02T09:09:24,432 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,433 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,433 package, please make sure that 'schnetpack.md.md_configs.calculator.neighbor_list' is explicitly added 2023-10-02T09:09:24,434 to the `packages` configuration field. 2023-10-02T09:09:24,434 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,435 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,435 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,436 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,437 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,438 If you don't want 'schnetpack.md.md_configs.calculator.neighbor_list' to be distributed and are 2023-10-02T09:09:24,438 already explicitly excluding 'schnetpack.md.md_configs.calculator.neighbor_list' via 2023-10-02T09:09:24,439 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,439 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,440 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,441 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,441 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,443 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,443 even if it does not contain any `.py` files. 2023-10-02T09:09:24,444 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,445 directory, all directories are treated like packages. 2023-10-02T09:09:24,445 ******************************************************************************** 2023-10-02T09:09:24,446 !! 2023-10-02T09:09:24,447 check.warn(importable) 2023-10-02T09:09:24,447 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.md.md_configs.callbacks' is absent from the `packages` configuration. 2023-10-02T09:09:24,448 !! 2023-10-02T09:09:24,449 ******************************************************************************** 2023-10-02T09:09:24,449 ############################ 2023-10-02T09:09:24,450 # Package would be ignored # 2023-10-02T09:09:24,450 ############################ 2023-10-02T09:09:24,451 Python recognizes 'schnetpack.md.md_configs.callbacks' as an importable package[^1], 2023-10-02T09:09:24,451 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,453 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,453 package, please make sure that 'schnetpack.md.md_configs.callbacks' is explicitly added 2023-10-02T09:09:24,454 to the `packages` configuration field. 2023-10-02T09:09:24,455 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,455 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,456 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,457 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,458 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,460 If you don't want 'schnetpack.md.md_configs.callbacks' to be distributed and are 2023-10-02T09:09:24,460 already explicitly excluding 'schnetpack.md.md_configs.callbacks' via 2023-10-02T09:09:24,461 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,461 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,462 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,463 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,464 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,465 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,465 even if it does not contain any `.py` files. 2023-10-02T09:09:24,466 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,466 directory, all directories are treated like packages. 2023-10-02T09:09:24,467 ******************************************************************************** 2023-10-02T09:09:24,468 !! 2023-10-02T09:09:24,468 check.warn(importable) 2023-10-02T09:09:24,468 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.md.md_configs.dynamics' is absent from the `packages` configuration. 2023-10-02T09:09:24,469 !! 2023-10-02T09:09:24,470 ******************************************************************************** 2023-10-02T09:09:24,470 ############################ 2023-10-02T09:09:24,471 # Package would be ignored # 2023-10-02T09:09:24,472 ############################ 2023-10-02T09:09:24,472 Python recognizes 'schnetpack.md.md_configs.dynamics' as an importable package[^1], 2023-10-02T09:09:24,473 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,474 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,475 package, please make sure that 'schnetpack.md.md_configs.dynamics' is explicitly added 2023-10-02T09:09:24,475 to the `packages` configuration field. 2023-10-02T09:09:24,476 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,477 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,477 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,479 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,480 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,481 If you don't want 'schnetpack.md.md_configs.dynamics' to be distributed and are 2023-10-02T09:09:24,482 already explicitly excluding 'schnetpack.md.md_configs.dynamics' via 2023-10-02T09:09:24,482 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,483 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,483 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,484 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,486 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,487 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,488 even if it does not contain any `.py` files. 2023-10-02T09:09:24,489 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,489 directory, all directories are treated like packages. 2023-10-02T09:09:24,490 ******************************************************************************** 2023-10-02T09:09:24,491 !! 2023-10-02T09:09:24,492 check.warn(importable) 2023-10-02T09:09:24,492 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.md.md_configs.dynamics.barostat' is absent from the `packages` configuration. 2023-10-02T09:09:24,493 !! 2023-10-02T09:09:24,494 ******************************************************************************** 2023-10-02T09:09:24,494 ############################ 2023-10-02T09:09:24,494 # Package would be ignored # 2023-10-02T09:09:24,495 ############################ 2023-10-02T09:09:24,495 Python recognizes 'schnetpack.md.md_configs.dynamics.barostat' as an importable package[^1], 2023-10-02T09:09:24,496 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,497 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,497 package, please make sure that 'schnetpack.md.md_configs.dynamics.barostat' is explicitly added 2023-10-02T09:09:24,498 to the `packages` configuration field. 2023-10-02T09:09:24,499 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,499 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,500 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,500 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,501 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,502 If you don't want 'schnetpack.md.md_configs.dynamics.barostat' to be distributed and are 2023-10-02T09:09:24,503 already explicitly excluding 'schnetpack.md.md_configs.dynamics.barostat' via 2023-10-02T09:09:24,504 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,504 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,505 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,506 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,507 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,509 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,510 even if it does not contain any `.py` files. 2023-10-02T09:09:24,510 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,511 directory, all directories are treated like packages. 2023-10-02T09:09:24,511 ******************************************************************************** 2023-10-02T09:09:24,513 !! 2023-10-02T09:09:24,513 check.warn(importable) 2023-10-02T09:09:24,514 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.md.md_configs.dynamics.integrator' is absent from the `packages` configuration. 2023-10-02T09:09:24,514 !! 2023-10-02T09:09:24,515 ******************************************************************************** 2023-10-02T09:09:24,516 ############################ 2023-10-02T09:09:24,516 # Package would be ignored # 2023-10-02T09:09:24,517 ############################ 2023-10-02T09:09:24,518 Python recognizes 'schnetpack.md.md_configs.dynamics.integrator' as an importable package[^1], 2023-10-02T09:09:24,518 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,519 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,520 package, please make sure that 'schnetpack.md.md_configs.dynamics.integrator' is explicitly added 2023-10-02T09:09:24,521 to the `packages` configuration field. 2023-10-02T09:09:24,523 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,523 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,523 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,524 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,525 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,526 If you don't want 'schnetpack.md.md_configs.dynamics.integrator' to be distributed and are 2023-10-02T09:09:24,526 already explicitly excluding 'schnetpack.md.md_configs.dynamics.integrator' via 2023-10-02T09:09:24,527 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,527 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,528 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,528 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,529 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,531 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,531 even if it does not contain any `.py` files. 2023-10-02T09:09:24,531 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,532 directory, all directories are treated like packages. 2023-10-02T09:09:24,532 ******************************************************************************** 2023-10-02T09:09:24,533 !! 2023-10-02T09:09:24,534 check.warn(importable) 2023-10-02T09:09:24,534 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.md.md_configs.dynamics.thermostat' is absent from the `packages` configuration. 2023-10-02T09:09:24,535 !! 2023-10-02T09:09:24,536 ******************************************************************************** 2023-10-02T09:09:24,536 ############################ 2023-10-02T09:09:24,537 # Package would be ignored # 2023-10-02T09:09:24,537 ############################ 2023-10-02T09:09:24,538 Python recognizes 'schnetpack.md.md_configs.dynamics.thermostat' as an importable package[^1], 2023-10-02T09:09:24,539 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,540 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,540 package, please make sure that 'schnetpack.md.md_configs.dynamics.thermostat' is explicitly added 2023-10-02T09:09:24,541 to the `packages` configuration field. 2023-10-02T09:09:24,542 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,543 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,543 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,544 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,545 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,546 If you don't want 'schnetpack.md.md_configs.dynamics.thermostat' to be distributed and are 2023-10-02T09:09:24,547 already explicitly excluding 'schnetpack.md.md_configs.dynamics.thermostat' via 2023-10-02T09:09:24,547 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,548 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,549 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,550 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,551 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,552 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,552 even if it does not contain any `.py` files. 2023-10-02T09:09:24,553 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,553 directory, all directories are treated like packages. 2023-10-02T09:09:24,554 ******************************************************************************** 2023-10-02T09:09:24,555 !! 2023-10-02T09:09:24,555 check.warn(importable) 2023-10-02T09:09:24,555 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.md.md_configs.system' is absent from the `packages` configuration. 2023-10-02T09:09:24,556 !! 2023-10-02T09:09:24,557 ******************************************************************************** 2023-10-02T09:09:24,557 ############################ 2023-10-02T09:09:24,558 # Package would be ignored # 2023-10-02T09:09:24,558 ############################ 2023-10-02T09:09:24,559 Python recognizes 'schnetpack.md.md_configs.system' as an importable package[^1], 2023-10-02T09:09:24,559 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,560 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,560 package, please make sure that 'schnetpack.md.md_configs.system' is explicitly added 2023-10-02T09:09:24,561 to the `packages` configuration field. 2023-10-02T09:09:24,562 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,563 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,563 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,564 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,565 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,567 If you don't want 'schnetpack.md.md_configs.system' to be distributed and are 2023-10-02T09:09:24,567 already explicitly excluding 'schnetpack.md.md_configs.system' via 2023-10-02T09:09:24,568 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,568 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,569 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,570 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,571 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,573 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,574 even if it does not contain any `.py` files. 2023-10-02T09:09:24,574 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,575 directory, all directories are treated like packages. 2023-10-02T09:09:24,575 ******************************************************************************** 2023-10-02T09:09:24,576 !! 2023-10-02T09:09:24,577 check.warn(importable) 2023-10-02T09:09:24,577 /usr/local/lib/python3.11/dist-packages/setuptools/command/build_py.py:204: _Warning: Package 'schnetpack.md.md_configs.system.initializer' is absent from the `packages` configuration. 2023-10-02T09:09:24,578 !! 2023-10-02T09:09:24,579 ******************************************************************************** 2023-10-02T09:09:24,580 ############################ 2023-10-02T09:09:24,580 # Package would be ignored # 2023-10-02T09:09:24,581 ############################ 2023-10-02T09:09:24,582 Python recognizes 'schnetpack.md.md_configs.system.initializer' as an importable package[^1], 2023-10-02T09:09:24,582 but it is absent from setuptools' `packages` configuration. 2023-10-02T09:09:24,583 This leads to an ambiguous overall configuration. If you want to distribute this 2023-10-02T09:09:24,583 package, please make sure that 'schnetpack.md.md_configs.system.initializer' is explicitly added 2023-10-02T09:09:24,584 to the `packages` configuration field. 2023-10-02T09:09:24,585 Alternatively, you can also rely on setuptools' discovery methods 2023-10-02T09:09:24,585 (for example by using `find_namespace_packages(...)`/`find_namespace:` 2023-10-02T09:09:24,586 instead of `find_packages(...)`/`find:`). 2023-10-02T09:09:24,586 You can read more about "package discovery" on setuptools documentation page: 2023-10-02T09:09:24,587 - https://setuptools.pypa.io/en/latest/userguide/package_discovery.html 2023-10-02T09:09:24,588 If you don't want 'schnetpack.md.md_configs.system.initializer' to be distributed and are 2023-10-02T09:09:24,589 already explicitly excluding 'schnetpack.md.md_configs.system.initializer' via 2023-10-02T09:09:24,589 `find_namespace_packages(...)/find_namespace` or `find_packages(...)/find`, 2023-10-02T09:09:24,590 you can try to use `exclude_package_data`, or `include-package-data=False` in 2023-10-02T09:09:24,590 combination with a more fine grained `package-data` configuration. 2023-10-02T09:09:24,591 You can read more about "package data files" on setuptools documentation page: 2023-10-02T09:09:24,592 - https://setuptools.pypa.io/en/latest/userguide/datafiles.html 2023-10-02T09:09:24,593 [^1]: For Python, any directory (with suitable naming) can be imported, 2023-10-02T09:09:24,594 even if it does not contain any `.py` files. 2023-10-02T09:09:24,594 On the other hand, currently there is no concept of package data 2023-10-02T09:09:24,595 directory, all directories are treated like packages. 2023-10-02T09:09:24,595 ******************************************************************************** 2023-10-02T09:09:24,596 !! 2023-10-02T09:09:24,597 check.warn(importable) 2023-10-02T09:09:24,597 copying src/schnetpack/configs/predict.yaml -> build/lib/schnetpack/configs 2023-10-02T09:09:24,598 copying src/schnetpack/configs/train.yaml -> build/lib/schnetpack/configs 2023-10-02T09:09:24,598 creating build/lib/schnetpack/configs/callbacks 2023-10-02T09:09:24,599 copying src/schnetpack/configs/callbacks/checkpoint.yaml -> build/lib/schnetpack/configs/callbacks 2023-10-02T09:09:24,599 copying src/schnetpack/configs/callbacks/earlystopping.yaml -> build/lib/schnetpack/configs/callbacks 2023-10-02T09:09:24,600 copying src/schnetpack/configs/callbacks/ema.yaml -> build/lib/schnetpack/configs/callbacks 2023-10-02T09:09:24,600 copying src/schnetpack/configs/callbacks/lrmonitor.yaml -> build/lib/schnetpack/configs/callbacks 2023-10-02T09:09:24,601 creating build/lib/schnetpack/configs/data 2023-10-02T09:09:24,601 copying src/schnetpack/configs/data/ani1.yaml -> build/lib/schnetpack/configs/data 2023-10-02T09:09:24,602 copying src/schnetpack/configs/data/custom.yaml -> build/lib/schnetpack/configs/data 2023-10-02T09:09:24,602 copying src/schnetpack/configs/data/iso17.yaml -> build/lib/schnetpack/configs/data 2023-10-02T09:09:24,603 copying src/schnetpack/configs/data/materials_project.yaml -> build/lib/schnetpack/configs/data 2023-10-02T09:09:24,604 copying src/schnetpack/configs/data/md17.yaml -> build/lib/schnetpack/configs/data 2023-10-02T09:09:24,604 copying src/schnetpack/configs/data/md22.yaml -> build/lib/schnetpack/configs/data 2023-10-02T09:09:24,605 copying src/schnetpack/configs/data/omdb.yaml -> build/lib/schnetpack/configs/data 2023-10-02T09:09:24,605 copying src/schnetpack/configs/data/qm9.yaml -> build/lib/schnetpack/configs/data 2023-10-02T09:09:24,606 copying src/schnetpack/configs/data/rmd17.yaml -> build/lib/schnetpack/configs/data 2023-10-02T09:09:24,606 creating build/lib/schnetpack/configs/experiment 2023-10-02T09:09:24,607 copying src/schnetpack/configs/experiment/md17.yaml -> build/lib/schnetpack/configs/experiment 2023-10-02T09:09:24,607 copying src/schnetpack/configs/experiment/qm9_atomwise.yaml -> build/lib/schnetpack/configs/experiment 2023-10-02T09:09:24,607 copying src/schnetpack/configs/experiment/qm9_dipole.yaml -> build/lib/schnetpack/configs/experiment 2023-10-02T09:09:24,608 copying src/schnetpack/configs/experiment/response.yaml -> build/lib/schnetpack/configs/experiment 2023-10-02T09:09:24,608 creating build/lib/schnetpack/configs/globals 2023-10-02T09:09:24,609 copying src/schnetpack/configs/globals/default_globals.yaml -> build/lib/schnetpack/configs/globals 2023-10-02T09:09:24,609 creating build/lib/schnetpack/configs/logger 2023-10-02T09:09:24,610 copying src/schnetpack/configs/logger/aim.yaml -> build/lib/schnetpack/configs/logger 2023-10-02T09:09:24,610 copying src/schnetpack/configs/logger/csv.yaml -> build/lib/schnetpack/configs/logger 2023-10-02T09:09:24,610 copying src/schnetpack/configs/logger/tensorboard.yaml -> build/lib/schnetpack/configs/logger 2023-10-02T09:09:24,611 creating build/lib/schnetpack/configs/model 2023-10-02T09:09:24,611 copying src/schnetpack/configs/model/nnp.yaml -> build/lib/schnetpack/configs/model 2023-10-02T09:09:24,612 creating build/lib/schnetpack/configs/model/representation 2023-10-02T09:09:24,612 copying src/schnetpack/configs/model/representation/field_schnet.yaml -> build/lib/schnetpack/configs/model/representation 2023-10-02T09:09:24,613 copying src/schnetpack/configs/model/representation/painn.yaml -> build/lib/schnetpack/configs/model/representation 2023-10-02T09:09:24,613 copying src/schnetpack/configs/model/representation/schnet.yaml -> build/lib/schnetpack/configs/model/representation 2023-10-02T09:09:24,614 copying src/schnetpack/configs/model/representation/so3net.yaml -> build/lib/schnetpack/configs/model/representation 2023-10-02T09:09:24,614 creating build/lib/schnetpack/configs/model/representation/radial_basis 2023-10-02T09:09:24,615 copying src/schnetpack/configs/model/representation/radial_basis/bessel.yaml -> build/lib/schnetpack/configs/model/representation/radial_basis 2023-10-02T09:09:24,615 copying src/schnetpack/configs/model/representation/radial_basis/gaussian.yaml -> build/lib/schnetpack/configs/model/representation/radial_basis 2023-10-02T09:09:24,616 creating build/lib/schnetpack/configs/run 2023-10-02T09:09:24,616 copying src/schnetpack/configs/run/default_run.yaml -> build/lib/schnetpack/configs/run 2023-10-02T09:09:24,617 creating build/lib/schnetpack/configs/task 2023-10-02T09:09:24,617 copying src/schnetpack/configs/task/default_task.yaml -> build/lib/schnetpack/configs/task 2023-10-02T09:09:24,618 creating build/lib/schnetpack/configs/task/optimizer 2023-10-02T09:09:24,618 copying src/schnetpack/configs/task/optimizer/adabelief.yaml -> build/lib/schnetpack/configs/task/optimizer 2023-10-02T09:09:24,619 copying src/schnetpack/configs/task/optimizer/adam.yaml -> build/lib/schnetpack/configs/task/optimizer 2023-10-02T09:09:24,619 copying src/schnetpack/configs/task/optimizer/sgd.yaml -> build/lib/schnetpack/configs/task/optimizer 2023-10-02T09:09:24,620 creating build/lib/schnetpack/configs/task/scheduler 2023-10-02T09:09:24,620 copying src/schnetpack/configs/task/scheduler/reduce_on_plateau.yaml -> build/lib/schnetpack/configs/task/scheduler 2023-10-02T09:09:24,621 creating build/lib/schnetpack/configs/trainer 2023-10-02T09:09:24,622 copying src/schnetpack/configs/trainer/ddp_debug.yaml -> build/lib/schnetpack/configs/trainer 2023-10-02T09:09:24,622 copying src/schnetpack/configs/trainer/ddp_trainer.yaml -> build/lib/schnetpack/configs/trainer 2023-10-02T09:09:24,623 copying src/schnetpack/configs/trainer/debug_trainer.yaml -> build/lib/schnetpack/configs/trainer 2023-10-02T09:09:24,624 copying src/schnetpack/configs/trainer/default_trainer.yaml -> build/lib/schnetpack/configs/trainer 2023-10-02T09:09:24,624 copying src/schnetpack/md/md_configs/config.yaml -> build/lib/schnetpack/md/md_configs 2023-10-02T09:09:24,624 creating build/lib/schnetpack/md/md_configs/calculator 2023-10-02T09:09:24,625 copying src/schnetpack/md/md_configs/calculator/lj.yaml -> build/lib/schnetpack/md/md_configs/calculator 2023-10-02T09:09:24,625 copying src/schnetpack/md/md_configs/calculator/orca.yaml -> build/lib/schnetpack/md/md_configs/calculator 2023-10-02T09:09:24,626 copying src/schnetpack/md/md_configs/calculator/spk.yaml -> build/lib/schnetpack/md/md_configs/calculator 2023-10-02T09:09:24,626 copying src/schnetpack/md/md_configs/calculator/spk_ensemble.yaml -> build/lib/schnetpack/md/md_configs/calculator 2023-10-02T09:09:24,627 creating build/lib/schnetpack/md/md_configs/calculator/neighbor_list 2023-10-02T09:09:24,627 copying src/schnetpack/md/md_configs/calculator/neighbor_list/ase.yaml -> build/lib/schnetpack/md/md_configs/calculator/neighbor_list 2023-10-02T09:09:24,627 copying src/schnetpack/md/md_configs/calculator/neighbor_list/matscipy.yaml -> build/lib/schnetpack/md/md_configs/calculator/neighbor_list 2023-10-02T09:09:24,628 copying src/schnetpack/md/md_configs/calculator/neighbor_list/torch.yaml -> build/lib/schnetpack/md/md_configs/calculator/neighbor_list 2023-10-02T09:09:24,628 creating build/lib/schnetpack/md/md_configs/callbacks 2023-10-02T09:09:24,629 copying src/schnetpack/md/md_configs/callbacks/checkpoint.yaml -> build/lib/schnetpack/md/md_configs/callbacks 2023-10-02T09:09:24,629 copying src/schnetpack/md/md_configs/callbacks/hdf5.yaml -> build/lib/schnetpack/md/md_configs/callbacks 2023-10-02T09:09:24,630 copying src/schnetpack/md/md_configs/callbacks/tensorboard.yaml -> build/lib/schnetpack/md/md_configs/callbacks 2023-10-02T09:09:24,630 creating build/lib/schnetpack/md/md_configs/dynamics 2023-10-02T09:09:24,631 copying src/schnetpack/md/md_configs/dynamics/base.yaml -> build/lib/schnetpack/md/md_configs/dynamics 2023-10-02T09:09:24,631 creating build/lib/schnetpack/md/md_configs/dynamics/barostat 2023-10-02T09:09:24,632 copying src/schnetpack/md/md_configs/dynamics/barostat/nhc_aniso.yaml -> build/lib/schnetpack/md/md_configs/dynamics/barostat 2023-10-02T09:09:24,632 copying src/schnetpack/md/md_configs/dynamics/barostat/nhc_iso.yaml -> build/lib/schnetpack/md/md_configs/dynamics/barostat 2023-10-02T09:09:24,633 copying src/schnetpack/md/md_configs/dynamics/barostat/pile_rpmd.yaml -> build/lib/schnetpack/md/md_configs/dynamics/barostat 2023-10-02T09:09:24,633 creating build/lib/schnetpack/md/md_configs/dynamics/integrator 2023-10-02T09:09:24,634 copying src/schnetpack/md/md_configs/dynamics/integrator/md.yaml -> build/lib/schnetpack/md/md_configs/dynamics/integrator 2023-10-02T09:09:24,634 copying src/schnetpack/md/md_configs/dynamics/integrator/rpmd.yaml -> build/lib/schnetpack/md/md_configs/dynamics/integrator 2023-10-02T09:09:24,635 creating build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,635 copying src/schnetpack/md/md_configs/dynamics/thermostat/berendsen.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,636 copying src/schnetpack/md/md_configs/dynamics/thermostat/gle.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,636 copying src/schnetpack/md/md_configs/dynamics/thermostat/langevin.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,637 copying src/schnetpack/md/md_configs/dynamics/thermostat/nhc.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,637 copying src/schnetpack/md/md_configs/dynamics/thermostat/pi_gle.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,638 copying src/schnetpack/md/md_configs/dynamics/thermostat/pi_nhc_global.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,639 copying src/schnetpack/md/md_configs/dynamics/thermostat/pi_nhc_local.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,639 copying src/schnetpack/md/md_configs/dynamics/thermostat/piglet.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,640 copying src/schnetpack/md/md_configs/dynamics/thermostat/pile_global.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,640 copying src/schnetpack/md/md_configs/dynamics/thermostat/pile_local.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,640 copying src/schnetpack/md/md_configs/dynamics/thermostat/trpmd.yaml -> build/lib/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,641 creating build/lib/schnetpack/md/md_configs/system 2023-10-02T09:09:24,641 copying src/schnetpack/md/md_configs/system/system.yaml -> build/lib/schnetpack/md/md_configs/system 2023-10-02T09:09:24,642 creating build/lib/schnetpack/md/md_configs/system/initializer 2023-10-02T09:09:24,642 copying src/schnetpack/md/md_configs/system/initializer/maxwell_boltzmann.yaml -> build/lib/schnetpack/md/md_configs/system/initializer 2023-10-02T09:09:24,643 copying src/schnetpack/md/md_configs/system/initializer/uniform.yaml -> build/lib/schnetpack/md/md_configs/system/initializer 2023-10-02T09:09:24,643 running build_scripts 2023-10-02T09:09:24,644 creating build/scripts-3.11 2023-10-02T09:09:24,644 copying and adjusting src/scripts/spkconvert -> build/scripts-3.11 2023-10-02T09:09:24,645 copying and adjusting src/scripts/spktrain -> build/scripts-3.11 2023-10-02T09:09:24,645 copying and adjusting src/scripts/spkpredict -> build/scripts-3.11 2023-10-02T09:09:24,646 copying and adjusting src/scripts/spkmd -> build/scripts-3.11 2023-10-02T09:09:24,646 copying and adjusting src/scripts/spkdeploy -> build/scripts-3.11 2023-10-02T09:09:24,647 changing mode of build/scripts-3.11/spkconvert from 644 to 755 2023-10-02T09:09:24,647 changing mode of build/scripts-3.11/spktrain from 644 to 755 2023-10-02T09:09:24,648 changing mode of build/scripts-3.11/spkpredict from 644 to 755 2023-10-02T09:09:24,648 changing mode of build/scripts-3.11/spkmd from 644 to 755 2023-10-02T09:09:24,649 changing mode of build/scripts-3.11/spkdeploy from 644 to 755 2023-10-02T09:09:24,649 /usr/local/lib/python3.11/dist-packages/setuptools/_distutils/cmd.py:66: SetuptoolsDeprecationWarning: setup.py install is deprecated. 2023-10-02T09:09:24,650 !! 2023-10-02T09:09:24,651 ******************************************************************************** 2023-10-02T09:09:24,651 Please avoid running ``setup.py`` directly. 2023-10-02T09:09:24,652 Instead, use pypa/build, pypa/installer or other 2023-10-02T09:09:24,653 standards-based tools. 2023-10-02T09:09:24,654 See https://blog.ganssle.io/articles/2021/10/setup-py-deprecated.html for details. 2023-10-02T09:09:24,654 ******************************************************************************** 2023-10-02T09:09:24,655 !! 2023-10-02T09:09:24,656 self.initialize_options() 2023-10-02T09:09:24,656 installing to build/bdist.linux-armv7l/wheel 2023-10-02T09:09:24,657 running install 2023-10-02T09:09:24,658 running install_lib 2023-10-02T09:09:24,658 creating build/bdist.linux-armv7l 2023-10-02T09:09:24,659 creating build/bdist.linux-armv7l/wheel 2023-10-02T09:09:24,659 creating build/bdist.linux-armv7l/wheel/schnetpack 2023-10-02T09:09:24,660 copying build/lib/schnetpack/units.py -> build/bdist.linux-armv7l/wheel/schnetpack 2023-10-02T09:09:24,660 copying build/lib/schnetpack/properties.py -> build/bdist.linux-armv7l/wheel/schnetpack 2023-10-02T09:09:24,661 creating build/bdist.linux-armv7l/wheel/schnetpack/configs 2023-10-02T09:09:24,661 copying build/lib/schnetpack/configs/predict.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs 2023-10-02T09:09:24,662 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/logger 2023-10-02T09:09:24,663 copying build/lib/schnetpack/configs/logger/tensorboard.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/logger 2023-10-02T09:09:24,663 copying build/lib/schnetpack/configs/logger/csv.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/logger 2023-10-02T09:09:24,663 copying build/lib/schnetpack/configs/logger/aim.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/logger 2023-10-02T09:09:24,664 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/trainer 2023-10-02T09:09:24,664 copying build/lib/schnetpack/configs/trainer/ddp_debug.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/trainer 2023-10-02T09:09:24,665 copying build/lib/schnetpack/configs/trainer/default_trainer.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/trainer 2023-10-02T09:09:24,665 copying build/lib/schnetpack/configs/trainer/debug_trainer.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/trainer 2023-10-02T09:09:24,666 copying build/lib/schnetpack/configs/trainer/ddp_trainer.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/trainer 2023-10-02T09:09:24,666 copying build/lib/schnetpack/configs/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/configs 2023-10-02T09:09:24,667 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/task 2023-10-02T09:09:24,667 copying build/lib/schnetpack/configs/task/default_task.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/task 2023-10-02T09:09:24,667 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/task/optimizer 2023-10-02T09:09:24,668 copying build/lib/schnetpack/configs/task/optimizer/adam.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/task/optimizer 2023-10-02T09:09:24,668 copying build/lib/schnetpack/configs/task/optimizer/adabelief.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/task/optimizer 2023-10-02T09:09:24,669 copying build/lib/schnetpack/configs/task/optimizer/sgd.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/task/optimizer 2023-10-02T09:09:24,669 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/task/scheduler 2023-10-02T09:09:24,670 copying build/lib/schnetpack/configs/task/scheduler/reduce_on_plateau.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/task/scheduler 2023-10-02T09:09:24,670 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/run 2023-10-02T09:09:24,671 copying build/lib/schnetpack/configs/run/default_run.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/run 2023-10-02T09:09:24,671 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/model 2023-10-02T09:09:24,672 copying build/lib/schnetpack/configs/model/nnp.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/model 2023-10-02T09:09:24,673 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/model/representation 2023-10-02T09:09:24,673 copying build/lib/schnetpack/configs/model/representation/field_schnet.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/model/representation 2023-10-02T09:09:24,674 copying build/lib/schnetpack/configs/model/representation/schnet.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/model/representation 2023-10-02T09:09:24,674 copying build/lib/schnetpack/configs/model/representation/painn.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/model/representation 2023-10-02T09:09:24,675 copying build/lib/schnetpack/configs/model/representation/so3net.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/model/representation 2023-10-02T09:09:24,675 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/model/representation/radial_basis 2023-10-02T09:09:24,676 copying build/lib/schnetpack/configs/model/representation/radial_basis/gaussian.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/model/representation/radial_basis 2023-10-02T09:09:24,676 copying build/lib/schnetpack/configs/model/representation/radial_basis/bessel.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/model/representation/radial_basis 2023-10-02T09:09:24,677 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/experiment 2023-10-02T09:09:24,678 copying build/lib/schnetpack/configs/experiment/md17.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/experiment 2023-10-02T09:09:24,678 copying build/lib/schnetpack/configs/experiment/qm9_atomwise.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/experiment 2023-10-02T09:09:24,678 copying build/lib/schnetpack/configs/experiment/qm9_dipole.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/experiment 2023-10-02T09:09:24,679 copying build/lib/schnetpack/configs/experiment/response.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/experiment 2023-10-02T09:09:24,679 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/globals 2023-10-02T09:09:24,680 copying build/lib/schnetpack/configs/globals/default_globals.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/globals 2023-10-02T09:09:24,680 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/data 2023-10-02T09:09:24,681 copying build/lib/schnetpack/configs/data/md17.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/data 2023-10-02T09:09:24,681 copying build/lib/schnetpack/configs/data/ani1.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/data 2023-10-02T09:09:24,682 copying build/lib/schnetpack/configs/data/custom.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/data 2023-10-02T09:09:24,682 copying build/lib/schnetpack/configs/data/rmd17.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/data 2023-10-02T09:09:24,683 copying build/lib/schnetpack/configs/data/omdb.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/data 2023-10-02T09:09:24,683 copying build/lib/schnetpack/configs/data/materials_project.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/data 2023-10-02T09:09:24,684 copying build/lib/schnetpack/configs/data/md22.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/data 2023-10-02T09:09:24,684 copying build/lib/schnetpack/configs/data/qm9.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/data 2023-10-02T09:09:24,685 copying build/lib/schnetpack/configs/data/iso17.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/data 2023-10-02T09:09:24,686 copying build/lib/schnetpack/configs/train.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs 2023-10-02T09:09:24,688 creating build/bdist.linux-armv7l/wheel/schnetpack/configs/callbacks 2023-10-02T09:09:24,689 copying build/lib/schnetpack/configs/callbacks/ema.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/callbacks 2023-10-02T09:09:24,691 copying build/lib/schnetpack/configs/callbacks/checkpoint.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/callbacks 2023-10-02T09:09:24,693 copying build/lib/schnetpack/configs/callbacks/earlystopping.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/callbacks 2023-10-02T09:09:24,694 copying build/lib/schnetpack/configs/callbacks/lrmonitor.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/configs/callbacks 2023-10-02T09:09:24,696 creating build/bdist.linux-armv7l/wheel/schnetpack/atomistic 2023-10-02T09:09:24,697 copying build/lib/schnetpack/atomistic/distances.py -> build/bdist.linux-armv7l/wheel/schnetpack/atomistic 2023-10-02T09:09:24,699 copying build/lib/schnetpack/atomistic/nuclear_repulsion.py -> build/bdist.linux-armv7l/wheel/schnetpack/atomistic 2023-10-02T09:09:24,701 copying build/lib/schnetpack/atomistic/electrostatic.py -> build/bdist.linux-armv7l/wheel/schnetpack/atomistic 2023-10-02T09:09:24,704 copying build/lib/schnetpack/atomistic/external_fields.py -> build/bdist.linux-armv7l/wheel/schnetpack/atomistic 2023-10-02T09:09:24,705 copying build/lib/schnetpack/atomistic/atomwise.py -> build/bdist.linux-armv7l/wheel/schnetpack/atomistic 2023-10-02T09:09:24,707 copying build/lib/schnetpack/atomistic/response.py -> build/bdist.linux-armv7l/wheel/schnetpack/atomistic 2023-10-02T09:09:24,710 copying build/lib/schnetpack/atomistic/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/atomistic 2023-10-02T09:09:24,712 copying build/lib/schnetpack/atomistic/aggregation.py -> build/bdist.linux-armv7l/wheel/schnetpack/atomistic 2023-10-02T09:09:24,713 copying build/lib/schnetpack/cli.py -> build/bdist.linux-armv7l/wheel/schnetpack 2023-10-02T09:09:24,716 creating build/bdist.linux-armv7l/wheel/schnetpack/train 2023-10-02T09:09:24,717 copying build/lib/schnetpack/train/metrics.py -> build/bdist.linux-armv7l/wheel/schnetpack/train 2023-10-02T09:09:24,719 copying build/lib/schnetpack/train/callbacks.py -> build/bdist.linux-armv7l/wheel/schnetpack/train 2023-10-02T09:09:24,721 copying build/lib/schnetpack/train/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/train 2023-10-02T09:09:24,722 copying build/lib/schnetpack/train/lr_scheduler.py -> build/bdist.linux-armv7l/wheel/schnetpack/train 2023-10-02T09:09:24,724 copying build/lib/schnetpack/task.py -> build/bdist.linux-armv7l/wheel/schnetpack 2023-10-02T09:09:24,727 creating build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,728 copying build/lib/schnetpack/nn/utils.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,729 copying build/lib/schnetpack/nn/base.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,731 creating build/bdist.linux-armv7l/wheel/schnetpack/nn/ops 2023-10-02T09:09:24,732 copying build/lib/schnetpack/nn/ops/math.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn/ops 2023-10-02T09:09:24,734 copying build/lib/schnetpack/nn/ops/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn/ops 2023-10-02T09:09:24,735 copying build/lib/schnetpack/nn/ops/so3.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn/ops 2023-10-02T09:09:24,737 copying build/lib/schnetpack/nn/radial.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,739 copying build/lib/schnetpack/nn/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,741 copying build/lib/schnetpack/nn/blocks.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,743 copying build/lib/schnetpack/nn/so3.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,745 copying build/lib/schnetpack/nn/cutoff.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,747 copying build/lib/schnetpack/nn/activations.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,748 copying build/lib/schnetpack/nn/scatter.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,750 copying build/lib/schnetpack/nn/equivariant.py -> build/bdist.linux-armv7l/wheel/schnetpack/nn 2023-10-02T09:09:24,752 creating build/bdist.linux-armv7l/wheel/schnetpack/transform 2023-10-02T09:09:24,753 copying build/lib/schnetpack/transform/base.py -> build/bdist.linux-armv7l/wheel/schnetpack/transform 2023-10-02T09:09:24,755 copying build/lib/schnetpack/transform/neighborlist.py -> build/bdist.linux-armv7l/wheel/schnetpack/transform 2023-10-02T09:09:24,757 copying build/lib/schnetpack/transform/casting.py -> build/bdist.linux-armv7l/wheel/schnetpack/transform 2023-10-02T09:09:24,759 copying build/lib/schnetpack/transform/response.py -> build/bdist.linux-armv7l/wheel/schnetpack/transform 2023-10-02T09:09:24,761 copying build/lib/schnetpack/transform/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/transform 2023-10-02T09:09:24,762 copying build/lib/schnetpack/transform/atomistic.py -> build/bdist.linux-armv7l/wheel/schnetpack/transform 2023-10-02T09:09:24,765 creating build/bdist.linux-armv7l/wheel/schnetpack/datasets 2023-10-02T09:09:24,766 copying build/lib/schnetpack/datasets/qm9.py -> build/bdist.linux-armv7l/wheel/schnetpack/datasets 2023-10-02T09:09:24,768 copying build/lib/schnetpack/datasets/rmd17.py -> build/bdist.linux-armv7l/wheel/schnetpack/datasets 2023-10-02T09:09:24,770 copying build/lib/schnetpack/datasets/ani1.py -> build/bdist.linux-armv7l/wheel/schnetpack/datasets 2023-10-02T09:09:24,772 copying build/lib/schnetpack/datasets/md17.py -> build/bdist.linux-armv7l/wheel/schnetpack/datasets 2023-10-02T09:09:24,774 copying build/lib/schnetpack/datasets/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/datasets 2023-10-02T09:09:24,776 copying build/lib/schnetpack/datasets/materials_project.py -> build/bdist.linux-armv7l/wheel/schnetpack/datasets 2023-10-02T09:09:24,778 copying build/lib/schnetpack/datasets/omdb.py -> build/bdist.linux-armv7l/wheel/schnetpack/datasets 2023-10-02T09:09:24,780 copying build/lib/schnetpack/datasets/md22.py -> build/bdist.linux-armv7l/wheel/schnetpack/datasets 2023-10-02T09:09:24,782 copying build/lib/schnetpack/datasets/iso17.py -> build/bdist.linux-armv7l/wheel/schnetpack/datasets 2023-10-02T09:09:24,784 creating build/bdist.linux-armv7l/wheel/schnetpack/representation 2023-10-02T09:09:24,785 copying build/lib/schnetpack/representation/painn.py -> build/bdist.linux-armv7l/wheel/schnetpack/representation 2023-10-02T09:09:24,787 copying build/lib/schnetpack/representation/schnet.py -> build/bdist.linux-armv7l/wheel/schnetpack/representation 2023-10-02T09:09:24,789 copying build/lib/schnetpack/representation/so3net.py -> build/bdist.linux-armv7l/wheel/schnetpack/representation 2023-10-02T09:09:24,791 copying build/lib/schnetpack/representation/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/representation 2023-10-02T09:09:24,792 copying build/lib/schnetpack/representation/field_schnet.py -> build/bdist.linux-armv7l/wheel/schnetpack/representation 2023-10-02T09:09:24,795 copying build/lib/schnetpack/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack 2023-10-02T09:09:24,796 creating build/bdist.linux-armv7l/wheel/schnetpack/utils 2023-10-02T09:09:24,797 copying build/lib/schnetpack/utils/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/utils 2023-10-02T09:09:24,799 copying build/lib/schnetpack/utils/script.py -> build/bdist.linux-armv7l/wheel/schnetpack/utils 2023-10-02T09:09:24,801 creating build/bdist.linux-armv7l/wheel/schnetpack/model 2023-10-02T09:09:24,802 copying build/lib/schnetpack/model/base.py -> build/bdist.linux-armv7l/wheel/schnetpack/model 2023-10-02T09:09:24,804 copying build/lib/schnetpack/model/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/model 2023-10-02T09:09:24,806 creating build/bdist.linux-armv7l/wheel/schnetpack/data 2023-10-02T09:09:24,807 copying build/lib/schnetpack/data/stats.py -> build/bdist.linux-armv7l/wheel/schnetpack/data 2023-10-02T09:09:24,809 copying build/lib/schnetpack/data/atoms.py -> build/bdist.linux-armv7l/wheel/schnetpack/data 2023-10-02T09:09:24,811 copying build/lib/schnetpack/data/splitting.py -> build/bdist.linux-armv7l/wheel/schnetpack/data 2023-10-02T09:09:24,813 copying build/lib/schnetpack/data/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/data 2023-10-02T09:09:24,815 copying build/lib/schnetpack/data/loader.py -> build/bdist.linux-armv7l/wheel/schnetpack/data 2023-10-02T09:09:24,817 copying build/lib/schnetpack/data/datamodule.py -> build/bdist.linux-armv7l/wheel/schnetpack/data 2023-10-02T09:09:24,819 creating build/bdist.linux-armv7l/wheel/schnetpack/interfaces 2023-10-02T09:09:24,820 copying build/lib/schnetpack/interfaces/batchwise_optimization.py -> build/bdist.linux-armv7l/wheel/schnetpack/interfaces 2023-10-02T09:09:24,823 copying build/lib/schnetpack/interfaces/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/interfaces 2023-10-02T09:09:24,825 copying build/lib/schnetpack/interfaces/ase_interface.py -> build/bdist.linux-armv7l/wheel/schnetpack/interfaces 2023-10-02T09:09:24,828 creating build/bdist.linux-armv7l/wheel/schnetpack/md 2023-10-02T09:09:24,829 copying build/lib/schnetpack/md/simulator.py -> build/bdist.linux-armv7l/wheel/schnetpack/md 2023-10-02T09:09:24,831 copying build/lib/schnetpack/md/cli.py -> build/bdist.linux-armv7l/wheel/schnetpack/md 2023-10-02T09:09:24,833 copying build/lib/schnetpack/md/integrators.py -> build/bdist.linux-armv7l/wheel/schnetpack/md 2023-10-02T09:09:24,835 copying build/lib/schnetpack/md/neighborlist_md.py -> build/bdist.linux-armv7l/wheel/schnetpack/md 2023-10-02T09:09:24,838 creating build/bdist.linux-armv7l/wheel/schnetpack/md/calculators 2023-10-02T09:09:24,839 copying build/lib/schnetpack/md/calculators/base_calculator.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/calculators 2023-10-02T09:09:24,841 copying build/lib/schnetpack/md/calculators/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/calculators 2023-10-02T09:09:24,843 copying build/lib/schnetpack/md/calculators/lj_calculator.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/calculators 2023-10-02T09:09:24,845 copying build/lib/schnetpack/md/calculators/orca_calculator.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/calculators 2023-10-02T09:09:24,847 copying build/lib/schnetpack/md/calculators/ensemble_calculator.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/calculators 2023-10-02T09:09:24,848 copying build/lib/schnetpack/md/calculators/schnetpack_calculator.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/calculators 2023-10-02T09:09:24,851 creating build/bdist.linux-armv7l/wheel/schnetpack/md/parsers 2023-10-02T09:09:24,852 copying build/lib/schnetpack/md/parsers/orca_parser.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/parsers 2023-10-02T09:09:24,855 copying build/lib/schnetpack/md/parsers/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/parsers 2023-10-02T09:09:24,856 copying build/lib/schnetpack/md/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/md 2023-10-02T09:09:24,858 copying build/lib/schnetpack/md/system.py -> build/bdist.linux-armv7l/wheel/schnetpack/md 2023-10-02T09:09:24,863 creating build/bdist.linux-armv7l/wheel/schnetpack/md/utils 2023-10-02T09:09:24,864 copying build/lib/schnetpack/md/utils/thermostat_utils.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/utils 2023-10-02T09:09:24,866 copying build/lib/schnetpack/md/utils/md_config.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/utils 2023-10-02T09:09:24,868 copying build/lib/schnetpack/md/utils/normal_model_transformation.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/utils 2023-10-02T09:09:24,870 copying build/lib/schnetpack/md/utils/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/utils 2023-10-02T09:09:24,873 creating build/bdist.linux-armv7l/wheel/schnetpack/md/simulation_hooks 2023-10-02T09:09:24,874 copying build/lib/schnetpack/md/simulation_hooks/barostats.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/simulation_hooks 2023-10-02T09:09:24,876 copying build/lib/schnetpack/md/simulation_hooks/thermostats_rpmd.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/simulation_hooks 2023-10-02T09:09:24,879 copying build/lib/schnetpack/md/simulation_hooks/thermostats.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/simulation_hooks 2023-10-02T09:09:24,881 copying build/lib/schnetpack/md/simulation_hooks/barostats_rpmd.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/simulation_hooks 2023-10-02T09:09:24,884 copying build/lib/schnetpack/md/simulation_hooks/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/simulation_hooks 2023-10-02T09:09:24,885 copying build/lib/schnetpack/md/simulation_hooks/callback_hooks.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/simulation_hooks 2023-10-02T09:09:24,888 copying build/lib/schnetpack/md/simulation_hooks/basic_hooks.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/simulation_hooks 2023-10-02T09:09:24,890 creating build/bdist.linux-armv7l/wheel/schnetpack/md/data 2023-10-02T09:09:24,891 copying build/lib/schnetpack/md/data/spectra.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/data 2023-10-02T09:09:24,894 copying build/lib/schnetpack/md/data/hdf5_data.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/data 2023-10-02T09:09:24,896 copying build/lib/schnetpack/md/data/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/data 2023-10-02T09:09:24,898 copying build/lib/schnetpack/md/initial_conditions.py -> build/bdist.linux-armv7l/wheel/schnetpack/md 2023-10-02T09:09:24,901 creating build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs 2023-10-02T09:09:24,902 creating build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics 2023-10-02T09:09:24,903 copying build/lib/schnetpack/md/md_configs/dynamics/base.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics 2023-10-02T09:09:24,905 creating build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/integrator 2023-10-02T09:09:24,906 copying build/lib/schnetpack/md/md_configs/dynamics/integrator/md.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/integrator 2023-10-02T09:09:24,907 copying build/lib/schnetpack/md/md_configs/dynamics/integrator/rpmd.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/integrator 2023-10-02T09:09:24,909 creating build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/barostat 2023-10-02T09:09:24,910 copying build/lib/schnetpack/md/md_configs/dynamics/barostat/nhc_iso.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/barostat 2023-10-02T09:09:24,912 copying build/lib/schnetpack/md/md_configs/dynamics/barostat/pile_rpmd.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/barostat 2023-10-02T09:09:24,913 copying build/lib/schnetpack/md/md_configs/dynamics/barostat/nhc_aniso.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/barostat 2023-10-02T09:09:24,915 creating build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,916 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/gle.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,918 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/berendsen.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,919 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/pi_nhc_global.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,921 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/trpmd.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,922 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/pile_local.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,924 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/pi_gle.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,926 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/langevin.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,927 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/piglet.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,929 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/nhc.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,931 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/pi_nhc_local.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,932 copying build/lib/schnetpack/md/md_configs/dynamics/thermostat/pile_global.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/dynamics/thermostat 2023-10-02T09:09:24,934 copying build/lib/schnetpack/md/md_configs/config.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs 2023-10-02T09:09:24,936 creating build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/calculator 2023-10-02T09:09:24,937 copying build/lib/schnetpack/md/md_configs/calculator/lj.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/calculator 2023-10-02T09:09:24,939 copying build/lib/schnetpack/md/md_configs/calculator/spk_ensemble.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/calculator 2023-10-02T09:09:24,941 copying build/lib/schnetpack/md/md_configs/calculator/orca.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/calculator 2023-10-02T09:09:24,943 creating build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/calculator/neighbor_list 2023-10-02T09:09:24,944 copying build/lib/schnetpack/md/md_configs/calculator/neighbor_list/torch.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/calculator/neighbor_list 2023-10-02T09:09:24,945 copying build/lib/schnetpack/md/md_configs/calculator/neighbor_list/matscipy.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/calculator/neighbor_list 2023-10-02T09:09:24,947 copying build/lib/schnetpack/md/md_configs/calculator/neighbor_list/ase.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/calculator/neighbor_list 2023-10-02T09:09:24,949 copying build/lib/schnetpack/md/md_configs/calculator/spk.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/calculator 2023-10-02T09:09:24,950 copying build/lib/schnetpack/md/md_configs/__init__.py -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs 2023-10-02T09:09:24,952 creating build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/callbacks 2023-10-02T09:09:24,953 copying build/lib/schnetpack/md/md_configs/callbacks/hdf5.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/callbacks 2023-10-02T09:09:24,955 copying build/lib/schnetpack/md/md_configs/callbacks/tensorboard.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/callbacks 2023-10-02T09:09:24,956 copying build/lib/schnetpack/md/md_configs/callbacks/checkpoint.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/callbacks 2023-10-02T09:09:24,958 creating build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/system 2023-10-02T09:09:24,959 copying build/lib/schnetpack/md/md_configs/system/system.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/system 2023-10-02T09:09:24,962 creating build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/system/initializer 2023-10-02T09:09:24,962 copying build/lib/schnetpack/md/md_configs/system/initializer/uniform.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/system/initializer 2023-10-02T09:09:24,964 copying build/lib/schnetpack/md/md_configs/system/initializer/maxwell_boltzmann.yaml -> build/bdist.linux-armv7l/wheel/schnetpack/md/md_configs/system/initializer 2023-10-02T09:09:24,966 running install_egg_info 2023-10-02T09:09:24,996 Copying src/schnetpack.egg-info to build/bdist.linux-armv7l/wheel/schnetpack-2.0.4-py3.11.egg-info 2023-10-02T09:09:25,005 running install_scripts 2023-10-02T09:09:25,006 creating build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data 2023-10-02T09:09:25,007 creating build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts 2023-10-02T09:09:25,008 copying build/scripts-3.11/spkdeploy -> build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts 2023-10-02T09:09:25,010 copying build/scripts-3.11/spkpredict -> build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts 2023-10-02T09:09:25,012 copying build/scripts-3.11/spktrain -> build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts 2023-10-02T09:09:25,014 copying build/scripts-3.11/spkmd -> build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts 2023-10-02T09:09:25,016 copying build/scripts-3.11/spkconvert -> build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts 2023-10-02T09:09:25,017 changing mode of build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts/spkdeploy to 755 2023-10-02T09:09:25,018 changing mode of build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts/spkpredict to 755 2023-10-02T09:09:25,018 changing mode of build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts/spktrain to 755 2023-10-02T09:09:25,019 changing mode of build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts/spkmd to 755 2023-10-02T09:09:25,020 changing mode of build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.data/scripts/spkconvert to 755 2023-10-02T09:09:25,036 creating build/bdist.linux-armv7l/wheel/schnetpack-2.0.4.dist-info/WHEEL 2023-10-02T09:09:25,038 creating '/tmp/pip-wheel-wwfk279s/schnetpack-2.0.4-py3-none-any.whl' and adding 'build/bdist.linux-armv7l/wheel' to it 2023-10-02T09:09:25,041 adding 'schnetpack/__init__.py' 2023-10-02T09:09:25,042 adding 'schnetpack/cli.py' 2023-10-02T09:09:25,044 adding 'schnetpack/properties.py' 2023-10-02T09:09:25,046 adding 'schnetpack/task.py' 2023-10-02T09:09:25,047 adding 'schnetpack/units.py' 2023-10-02T09:09:25,049 adding 'schnetpack/atomistic/__init__.py' 2023-10-02T09:09:25,050 adding 'schnetpack/atomistic/aggregation.py' 2023-10-02T09:09:25,052 adding 'schnetpack/atomistic/atomwise.py' 2023-10-02T09:09:25,053 adding 'schnetpack/atomistic/distances.py' 2023-10-02T09:09:25,055 adding 'schnetpack/atomistic/electrostatic.py' 2023-10-02T09:09:25,057 adding 'schnetpack/atomistic/external_fields.py' 2023-10-02T09:09:25,058 adding 'schnetpack/atomistic/nuclear_repulsion.py' 2023-10-02T09:09:25,060 adding 'schnetpack/atomistic/response.py' 2023-10-02T09:09:25,062 adding 'schnetpack/configs/__init__.py' 2023-10-02T09:09:25,064 adding 'schnetpack/configs/predict.yaml' 2023-10-02T09:09:25,065 adding 'schnetpack/configs/train.yaml' 2023-10-02T09:09:25,066 adding 'schnetpack/configs/callbacks/checkpoint.yaml' 2023-10-02T09:09:25,067 adding 'schnetpack/configs/callbacks/earlystopping.yaml' 2023-10-02T09:09:25,069 adding 'schnetpack/configs/callbacks/ema.yaml' 2023-10-02T09:09:25,070 adding 'schnetpack/configs/callbacks/lrmonitor.yaml' 2023-10-02T09:09:25,071 adding 'schnetpack/configs/data/ani1.yaml' 2023-10-02T09:09:25,073 adding 'schnetpack/configs/data/custom.yaml' 2023-10-02T09:09:25,074 adding 'schnetpack/configs/data/iso17.yaml' 2023-10-02T09:09:25,075 adding 'schnetpack/configs/data/materials_project.yaml' 2023-10-02T09:09:25,076 adding 'schnetpack/configs/data/md17.yaml' 2023-10-02T09:09:25,077 adding 'schnetpack/configs/data/md22.yaml' 2023-10-02T09:09:25,078 adding 'schnetpack/configs/data/omdb.yaml' 2023-10-02T09:09:25,079 adding 'schnetpack/configs/data/qm9.yaml' 2023-10-02T09:09:25,080 adding 'schnetpack/configs/data/rmd17.yaml' 2023-10-02T09:09:25,082 adding 'schnetpack/configs/experiment/md17.yaml' 2023-10-02T09:09:25,083 adding 'schnetpack/configs/experiment/qm9_atomwise.yaml' 2023-10-02T09:09:25,085 adding 'schnetpack/configs/experiment/qm9_dipole.yaml' 2023-10-02T09:09:25,086 adding 'schnetpack/configs/experiment/response.yaml' 2023-10-02T09:09:25,088 adding 'schnetpack/configs/globals/default_globals.yaml' 2023-10-02T09:09:25,089 adding 'schnetpack/configs/logger/aim.yaml' 2023-10-02T09:09:25,091 adding 'schnetpack/configs/logger/csv.yaml' 2023-10-02T09:09:25,092 adding 'schnetpack/configs/logger/tensorboard.yaml' 2023-10-02T09:09:25,093 adding 'schnetpack/configs/model/nnp.yaml' 2023-10-02T09:09:25,095 adding 'schnetpack/configs/model/representation/field_schnet.yaml' 2023-10-02T09:09:25,096 adding 'schnetpack/configs/model/representation/painn.yaml' 2023-10-02T09:09:25,098 adding 'schnetpack/configs/model/representation/schnet.yaml' 2023-10-02T09:09:25,099 adding 'schnetpack/configs/model/representation/so3net.yaml' 2023-10-02T09:09:25,101 adding 'schnetpack/configs/model/representation/radial_basis/bessel.yaml' 2023-10-02T09:09:25,102 adding 'schnetpack/configs/model/representation/radial_basis/gaussian.yaml' 2023-10-02T09:09:25,104 adding 'schnetpack/configs/run/default_run.yaml' 2023-10-02T09:09:25,105 adding 'schnetpack/configs/task/default_task.yaml' 2023-10-02T09:09:25,107 adding 'schnetpack/configs/task/optimizer/adabelief.yaml' 2023-10-02T09:09:25,108 adding 'schnetpack/configs/task/optimizer/adam.yaml' 2023-10-02T09:09:25,109 adding 'schnetpack/configs/task/optimizer/sgd.yaml' 2023-10-02T09:09:25,111 adding 'schnetpack/configs/task/scheduler/reduce_on_plateau.yaml' 2023-10-02T09:09:25,112 adding 'schnetpack/configs/trainer/ddp_debug.yaml' 2023-10-02T09:09:25,114 adding 'schnetpack/configs/trainer/ddp_trainer.yaml' 2023-10-02T09:09:25,115 adding 'schnetpack/configs/trainer/debug_trainer.yaml' 2023-10-02T09:09:25,116 adding 'schnetpack/configs/trainer/default_trainer.yaml' 2023-10-02T09:09:25,117 adding 'schnetpack/data/__init__.py' 2023-10-02T09:09:25,120 adding 'schnetpack/data/atoms.py' 2023-10-02T09:09:25,122 adding 'schnetpack/data/datamodule.py' 2023-10-02T09:09:25,123 adding 'schnetpack/data/loader.py' 2023-10-02T09:09:25,125 adding 'schnetpack/data/splitting.py' 2023-10-02T09:09:25,126 adding 'schnetpack/data/stats.py' 2023-10-02T09:09:25,128 adding 'schnetpack/datasets/__init__.py' 2023-10-02T09:09:25,129 adding 'schnetpack/datasets/ani1.py' 2023-10-02T09:09:25,131 adding 'schnetpack/datasets/iso17.py' 2023-10-02T09:09:25,132 adding 'schnetpack/datasets/materials_project.py' 2023-10-02T09:09:25,134 adding 'schnetpack/datasets/md17.py' 2023-10-02T09:09:25,135 adding 'schnetpack/datasets/md22.py' 2023-10-02T09:09:25,137 adding 'schnetpack/datasets/omdb.py' 2023-10-02T09:09:25,139 adding 'schnetpack/datasets/qm9.py' 2023-10-02T09:09:25,141 adding 'schnetpack/datasets/rmd17.py' 2023-10-02T09:09:25,142 adding 'schnetpack/interfaces/__init__.py' 2023-10-02T09:09:25,145 adding 'schnetpack/interfaces/ase_interface.py' 2023-10-02T09:09:25,149 adding 'schnetpack/interfaces/batchwise_optimization.py' 2023-10-02T09:09:25,150 adding 'schnetpack/md/__init__.py' 2023-10-02T09:09:25,152 adding 'schnetpack/md/cli.py' 2023-10-02T09:09:25,154 adding 'schnetpack/md/initial_conditions.py' 2023-10-02T09:09:25,155 adding 'schnetpack/md/integrators.py' 2023-10-02T09:09:25,157 adding 'schnetpack/md/neighborlist_md.py' 2023-10-02T09:09:25,159 adding 'schnetpack/md/simulator.py' 2023-10-02T09:09:25,162 adding 'schnetpack/md/system.py' 2023-10-02T09:09:25,164 adding 'schnetpack/md/calculators/__init__.py' 2023-10-02T09:09:25,166 adding 'schnetpack/md/calculators/base_calculator.py' 2023-10-02T09:09:25,168 adding 'schnetpack/md/calculators/ensemble_calculator.py' 2023-10-02T09:09:25,169 adding 'schnetpack/md/calculators/lj_calculator.py' 2023-10-02T09:09:25,171 adding 'schnetpack/md/calculators/orca_calculator.py' 2023-10-02T09:09:25,173 adding 'schnetpack/md/calculators/schnetpack_calculator.py' 2023-10-02T09:09:25,175 adding 'schnetpack/md/data/__init__.py' 2023-10-02T09:09:25,177 adding 'schnetpack/md/data/hdf5_data.py' 2023-10-02T09:09:25,179 adding 'schnetpack/md/data/spectra.py' 2023-10-02T09:09:25,181 adding 'schnetpack/md/md_configs/__init__.py' 2023-10-02T09:09:25,182 adding 'schnetpack/md/md_configs/config.yaml' 2023-10-02T09:09:25,184 adding 'schnetpack/md/md_configs/calculator/lj.yaml' 2023-10-02T09:09:25,185 adding 'schnetpack/md/md_configs/calculator/orca.yaml' 2023-10-02T09:09:25,187 adding 'schnetpack/md/md_configs/calculator/spk.yaml' 2023-10-02T09:09:25,188 adding 'schnetpack/md/md_configs/calculator/spk_ensemble.yaml' 2023-10-02T09:09:25,189 adding 'schnetpack/md/md_configs/calculator/neighbor_list/ase.yaml' 2023-10-02T09:09:25,191 adding 'schnetpack/md/md_configs/calculator/neighbor_list/matscipy.yaml' 2023-10-02T09:09:25,192 adding 'schnetpack/md/md_configs/calculator/neighbor_list/torch.yaml' 2023-10-02T09:09:25,194 adding 'schnetpack/md/md_configs/callbacks/checkpoint.yaml' 2023-10-02T09:09:25,195 adding 'schnetpack/md/md_configs/callbacks/hdf5.yaml' 2023-10-02T09:09:25,196 adding 'schnetpack/md/md_configs/callbacks/tensorboard.yaml' 2023-10-02T09:09:25,198 adding 'schnetpack/md/md_configs/dynamics/base.yaml' 2023-10-02T09:09:25,199 adding 'schnetpack/md/md_configs/dynamics/barostat/nhc_aniso.yaml' 2023-10-02T09:09:25,201 adding 'schnetpack/md/md_configs/dynamics/barostat/nhc_iso.yaml' 2023-10-02T09:09:25,201 adding 'schnetpack/md/md_configs/dynamics/barostat/pile_rpmd.yaml' 2023-10-02T09:09:25,203 adding 'schnetpack/md/md_configs/dynamics/integrator/md.yaml' 2023-10-02T09:09:25,204 adding 'schnetpack/md/md_configs/dynamics/integrator/rpmd.yaml' 2023-10-02T09:09:25,206 adding 'schnetpack/md/md_configs/dynamics/thermostat/berendsen.yaml' 2023-10-02T09:09:25,207 adding 'schnetpack/md/md_configs/dynamics/thermostat/gle.yaml' 2023-10-02T09:09:25,208 adding 'schnetpack/md/md_configs/dynamics/thermostat/langevin.yaml' 2023-10-02T09:09:25,209 adding 'schnetpack/md/md_configs/dynamics/thermostat/nhc.yaml' 2023-10-02T09:09:25,210 adding 'schnetpack/md/md_configs/dynamics/thermostat/pi_gle.yaml' 2023-10-02T09:09:25,211 adding 'schnetpack/md/md_configs/dynamics/thermostat/pi_nhc_global.yaml' 2023-10-02T09:09:25,212 adding 'schnetpack/md/md_configs/dynamics/thermostat/pi_nhc_local.yaml' 2023-10-02T09:09:25,213 adding 'schnetpack/md/md_configs/dynamics/thermostat/piglet.yaml' 2023-10-02T09:09:25,214 adding 'schnetpack/md/md_configs/dynamics/thermostat/pile_global.yaml' 2023-10-02T09:09:25,215 adding 'schnetpack/md/md_configs/dynamics/thermostat/pile_local.yaml' 2023-10-02T09:09:25,216 adding 'schnetpack/md/md_configs/dynamics/thermostat/trpmd.yaml' 2023-10-02T09:09:25,218 adding 'schnetpack/md/md_configs/system/system.yaml' 2023-10-02T09:09:25,219 adding 'schnetpack/md/md_configs/system/initializer/maxwell_boltzmann.yaml' 2023-10-02T09:09:25,220 adding 'schnetpack/md/md_configs/system/initializer/uniform.yaml' 2023-10-02T09:09:25,222 adding 'schnetpack/md/parsers/__init__.py' 2023-10-02T09:09:25,225 adding 'schnetpack/md/parsers/orca_parser.py' 2023-10-02T09:09:25,227 adding 'schnetpack/md/simulation_hooks/__init__.py' 2023-10-02T09:09:25,231 adding 'schnetpack/md/simulation_hooks/barostats.py' 2023-10-02T09:09:25,232 adding 'schnetpack/md/simulation_hooks/barostats_rpmd.py' 2023-10-02T09:09:25,234 adding 'schnetpack/md/simulation_hooks/basic_hooks.py' 2023-10-02T09:09:25,237 adding 'schnetpack/md/simulation_hooks/callback_hooks.py' 2023-10-02T09:09:25,241 adding 'schnetpack/md/simulation_hooks/thermostats.py' 2023-10-02T09:09:25,243 adding 'schnetpack/md/simulation_hooks/thermostats_rpmd.py' 2023-10-02T09:09:25,246 adding 'schnetpack/md/utils/__init__.py' 2023-10-02T09:09:25,247 adding 'schnetpack/md/utils/md_config.py' 2023-10-02T09:09:25,249 adding 'schnetpack/md/utils/normal_model_transformation.py' 2023-10-02T09:09:25,251 adding 'schnetpack/md/utils/thermostat_utils.py' 2023-10-02T09:09:25,252 adding 'schnetpack/model/__init__.py' 2023-10-02T09:09:25,254 adding 'schnetpack/model/base.py' 2023-10-02T09:09:25,256 adding 'schnetpack/nn/__init__.py' 2023-10-02T09:09:25,257 adding 'schnetpack/nn/activations.py' 2023-10-02T09:09:25,258 adding 'schnetpack/nn/base.py' 2023-10-02T09:09:25,260 adding 'schnetpack/nn/blocks.py' 2023-10-02T09:09:25,261 adding 'schnetpack/nn/cutoff.py' 2023-10-02T09:09:25,262 adding 'schnetpack/nn/equivariant.py' 2023-10-02T09:09:25,264 adding 'schnetpack/nn/radial.py' 2023-10-02T09:09:25,265 adding 'schnetpack/nn/scatter.py' 2023-10-02T09:09:25,267 adding 'schnetpack/nn/so3.py' 2023-10-02T09:09:25,268 adding 'schnetpack/nn/utils.py' 2023-10-02T09:09:25,270 adding 'schnetpack/nn/ops/__init__.py' 2023-10-02T09:09:25,271 adding 'schnetpack/nn/ops/math.py' 2023-10-02T09:09:25,272 adding 'schnetpack/nn/ops/so3.py' 2023-10-02T09:09:25,274 adding 'schnetpack/representation/__init__.py' 2023-10-02T09:09:25,276 adding 'schnetpack/representation/field_schnet.py' 2023-10-02T09:09:25,278 adding 'schnetpack/representation/painn.py' 2023-10-02T09:09:25,279 adding 'schnetpack/representation/schnet.py' 2023-10-02T09:09:25,281 adding 'schnetpack/representation/so3net.py' 2023-10-02T09:09:25,283 adding 'schnetpack/train/__init__.py' 2023-10-02T09:09:25,284 adding 'schnetpack/train/callbacks.py' 2023-10-02T09:09:25,286 adding 'schnetpack/train/lr_scheduler.py' 2023-10-02T09:09:25,287 adding 'schnetpack/train/metrics.py' 2023-10-02T09:09:25,289 adding 'schnetpack/transform/__init__.py' 2023-10-02T09:09:25,290 adding 'schnetpack/transform/atomistic.py' 2023-10-02T09:09:25,292 adding 'schnetpack/transform/base.py' 2023-10-02T09:09:25,293 adding 'schnetpack/transform/casting.py' 2023-10-02T09:09:25,296 adding 'schnetpack/transform/neighborlist.py' 2023-10-02T09:09:25,298 adding 'schnetpack/transform/response.py' 2023-10-02T09:09:25,299 adding 'schnetpack/utils/__init__.py' 2023-10-02T09:09:25,301 adding 'schnetpack/utils/script.py' 2023-10-02T09:09:25,303 adding 'schnetpack-2.0.4.data/scripts/spkconvert' 2023-10-02T09:09:25,304 adding 'schnetpack-2.0.4.data/scripts/spkdeploy' 2023-10-02T09:09:25,305 adding 'schnetpack-2.0.4.data/scripts/spkmd' 2023-10-02T09:09:25,306 adding 'schnetpack-2.0.4.data/scripts/spkpredict' 2023-10-02T09:09:25,307 adding 'schnetpack-2.0.4.data/scripts/spktrain' 2023-10-02T09:09:25,309 adding 'schnetpack-2.0.4.dist-info/LICENSE' 2023-10-02T09:09:25,310 adding 'schnetpack-2.0.4.dist-info/METADATA' 2023-10-02T09:09:25,311 adding 'schnetpack-2.0.4.dist-info/WHEEL' 2023-10-02T09:09:25,312 adding 'schnetpack-2.0.4.dist-info/top_level.txt' 2023-10-02T09:09:25,315 adding 'schnetpack-2.0.4.dist-info/RECORD' 2023-10-02T09:09:25,320 removing build/bdist.linux-armv7l/wheel 2023-10-02T09:09:25,495 Building wheel for schnetpack (setup.py): finished with status 'done' 2023-10-02T09:09:25,502 Created wheel for schnetpack: filename=schnetpack-2.0.4-py3-none-any.whl size=227662 sha256=59935847798c640fdd4ca91128b0cb1d2d5a299a2018ad41b040248389153ac4 2023-10-02T09:09:25,503 Stored in directory: /tmp/pip-ephem-wheel-cache-yyf3f3q1/wheels/aa/1a/57/3029c53dbaeed4fc04afcbffe758a5c1e660071f79880a50a0 2023-10-02T09:09:25,526 Successfully built schnetpack 2023-10-02T09:09:25,542 Removed build tracker: '/tmp/pip-build-tracker-7ta7zoam'